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Truhlar, Donald G.

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Research Profile

Latest Publications

1.
2012

Seal Prasenjit; Papajak Ewa; Yu Tao; Truhlar Donald G.

Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal
J. Chem. Phys. 136, 034306 (2012)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
2.
2011

Peverati Roberto; Truhlar Donald G.

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry
J. Chem. Phys. 135, 191102 (2011)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA
3.
2011

Fleming Donald G.; Arseneau Donald J.; Sukhorukov Oleksandr; Brewer Jess H.; Mielke Steven L.; Truhlar Donald G.; Schatz George C.; Garrett Bruce C.; Peterson Kirk A.

Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass
J. Chem. Phys. 135, 184310 (2011)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA

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All Publications

1.
2012

Seal Prasenjit; Papajak Ewa; Yu Tao; Truhlar Donald G.

Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal
J. Chem. Phys. 136, 034306 (2012)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
2.
2011

Peverati Roberto; Truhlar Donald G.

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry
J. Chem. Phys. 135, 191102 (2011)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA
3.
2011

Fleming Donald G.; Arseneau Donald J.; Sukhorukov Oleksandr; Brewer Jess H.; Mielke Steven L.; Truhlar Donald G.; Schatz George C.; Garrett Bruce C.; Peterson Kirk A.

Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass
J. Chem. Phys. 135, 184310 (2011)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
4.
2011

Truhlar Donald G.

Single-Ion Solvation: Experimental and Theoretical Approaches to Elusive Thermodynamic Quantities
Phys. Today 64, 56 (2011)
University of Minnesota Minneapolis
5.
2011

Chakraborty Arindam; Truhlar Donald G.; Bowman Joel M.; Carter Stuart

Erratum: “Calculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interaction” [J. Chem. Phys. 121, 2071 (2004)]
J. Chem. Phys. 135, 119904 (2011)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
6.
2011

Isegawa Miho; Gao Jiali; Truhlar Donald G.

Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory
J. Chem. Phys. 135, 084107 (2011)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA
7.
2011

Yang Ke; Peverati Roberto; Truhlar Donald G.; Valero Rosendo

Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT
J. Chem. Phys. 135, 044118 (2011)
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, MN 55455-0431, USA
8.
2011

Meana-Pañeda Rubén; Truhlar Donald G.; Fernández-Ramos Antonio

High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen
J. Chem. Phys. 134, 094302 (2011)
Department of Physical Chemistry and Center for Research in Biological Chemistry and Molecular Materials, University of Santiago de Compostela, 15706 Santiago de Compostela, Spain
9.
2010

Tishchenko Oksana; Ilieva Sonia; Truhlar Donald G.

Communication: Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical: The importance of internal hydrogen bonding at the transition state
J. Chem. Phys. 133, 021102 (2010)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
10.
2010

Yang Ke; Zheng Jingjing; Zhao Yan; Truhlar Donald G.

Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis
J. Chem. Phys. 132, 164117 (2010)
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431, USA
11.
2010

Valero Rosendo; Gomes José R. B.; Truhlar Donald G.; Illas Francesc

Density functional study of CO and NO adsorption on Ni-doped MgO(100)
J. Chem. Phys. 132, 104701 (2010)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
12.
2010

Marx Dominik; Hutter Jürg; Truhlar Donald G.

Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods
Phys. Today 63, 54 (2010)
13.
2010

Tishchenko Oksana; Truhlar Donald G.

Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions
J. Chem. Phys. 132, 084109 (2010)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
14.
2009

Mantina Manjeera; Valero Rosendo; Truhlar Donald G.

Validation study of the ability of density functionals to predict the planar-to-three-dimensional structural transition in anionic gold clusters
J. Chem. Phys. 131, 064706 (2009)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
15.
2009

Bonhommeau David; Valero Rosendo; Truhlar Donald G.; Jasper Ahren W.

Coupled-surface investigation of the photodissociation of NH3(Ã): Effect of exciting the symmetric and antisymmetric stretching modes
J. Chem. Phys. 130, 234303 (2009)
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, USA
16.
2009

Zhao Yan; Truhlar Donald G.

Calculation of semiconductor band gaps with the M06-L density functional
J. Chem. Phys. 130, 074103 (2009)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
17.
2009

Valero Rosendo; Gomes José R. B.; Truhlar Donald G.; Illas Francesc

Erratum: “Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case; CO adsorption on MgO(001)” [J. Chem. Phys. ;129, 124710 (2008)]
J. Chem. Phys. 130, 059901 (2009)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
18.
2009

Miller Stephen R.; Schultz Nathan E.; Truhlar Donald G.; Leopold Doreen G.

A study of the ground and excited states of Al3 and Al3^-;. II. Computational analysis of the 488 ;nm anion photoelectron spectrum and a reconsideration of the Al3 bond dissociation energy
J. Chem. Phys. 130, 024304 (2009)
Chemistry Department, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455, USA
19.
2009

Tishchenko Oksana; Truhlar Donald G.

Efficient global representations of potential energy functions: Trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics
J. Chem. Phys. 130, 024105 (2009)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
20.
2008

Zhao Yan; Truhlar Donald G.

Comment on “More accurate generalized gradient approximation for solids”
Phys. Rev. B 78, 197101 (2008)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
21.
2008

Valero Rosendo; Gomes José R. B.; Truhlar Donald G.; Illas Francesc

Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)
J. Chem. Phys. 129, 124710 (2008)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
22.
2008

Brauer Carolyn S.; Leung Helen O.; Marshall Mark D.; Leopold Kenneth R.; Grumstrup Erik M.; Wu Shenghai; Dahlke Erin; Sedo Galen; Truhlar Donald G.

Effects of ¹⁸O isotopic substitution on the rotational spectra and potential splitting in the OH–;OH2 complex; Improved measurements for ¹⁶OH–;¹⁶OH2 and ¹⁸OH–;¹⁸OH2, new measurements for the mixed isotopic forms, and ab initio calculations of the ²A^′;-²A^″; energy separation
J. Chem. Phys. 129, 104304 (2008)
Department of Chemistry, University of Minnesota, 207 Pleasant St., SE., Minneapolis, Minnesota 55455-0431, USA
23.
2008

Cheng Shu Chun; Zhu Chaoyuan; Liang Kuo Kan; Lin Sheng Hsien; Truhlar Donald G.

Algorithmic decoherence time for decay-of-mixing non–Born–Oppenheimer dynamics
J. Chem. Phys. 129, 024112 (2008)
Department of Applied Chemistry, Institute of Molecular Science and Center for Interdisciplinary Molecular Science, National Chiao-Tung University, Hsinchu 300, Taiwan
24.
2008

Bonhommeau David; Truhlar Donald G.

Mixed quantum/classical investigation of the photodissociation of NH3(Ã); and a practical method for maintaining zero-point energy in classical trajectories
J. Chem. Phys. 129, 014302 (2008)
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431, USA
25.
2008

Truhlar Donald G.; Piela Lucjan

Schrödinger solution for the Morse oscillator
Phys. Today 61, 8 (2008)
University of Minnesota, Minneapolis
26.
2008

Xie Wangshen; Song Lingchun; Truhlar Donald G.; Gao Jiali

The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field
J. Chem. Phys. 128, 234108 (2008)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA
27.
2008

Zhao Yan; Truhlar Donald G.

Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
J. Chem. Phys. 128, 184109 (2008)
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street, S.E. Minneapolis, Minnesota 55455-0431, USA
28.
2008

Valero Rosendo; Truhlar Donald G.; de P. R. Moreira Ibério; Costa Ramon; Illas Francesc

Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules
J. Chem. Phys. 128, 114103 (2008)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
29.
2008

Zheng Jingjing; Gour Jeffrey R.; Lutz Jesse J.; Włoch Marta; Piecuch Piotr; Truhlar Donald G.

A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects
J. Chem. Phys. 128, 044108 (2008)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA
30.
2007

Jasper Ahren W.; Truhlar Donald G.

Non-Born-Oppenheimer molecular dynamics of Na⋯FH photodissociation
J. Chem. Phys. 127, 194306 (2007)
Combustion Research Facility, Sandia National Laboratories, P.O. Box 969, Livermore, California 94551-0969, USA
31.
2006

Zhu X.-Y.; Dutton G.; Quinn D. P.; Lindstrom C. D.; Schultz N. E.; Truhlar D. G.

Molecular quantum well at the C60/;Au(111) interface
Phys. Rev. B 74, 241401 (2006)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA
32.
2006

Valero Rosendo; Truhlar Donald G.

Nonadiabatic effects in C–Br bond scission in the photodissociation of bromoacetyl chloride
J. Chem. Phys. 125, 194305 (2006)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455 and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455
33.
2006

Zhao Yan; Truhlar Donald G.

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
J. Chem. Phys. 125, 194101 (2006)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431 and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
34.
2006

Ellingson Benjamin A.; Lynch Vanessa Audette; Mielke Steven L.; Truhlar Donald G.

Statistical thermodynamics of bond torsional modes: Tests of separable, almost-separable, and improved Pitzer–Gwinn approximations
J. Chem. Phys. 125, 084305 (2006)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431 and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
35.
2006

Zhao Yan; Truhlar Donald G.

Comparative assessment of density functional methods for 3d transition-metal chemistry
J. Chem. Phys. 124, 224105 (2006)
Departments of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431 and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
36.
2006

Chakraborty Arindam; Truhlar Donald G.

Converged vibrational energy levels and quantum mechanical vibrational partition function of ethane
J. Chem. Phys. 124, 184310 (2006)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431 and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
37.
2006

Chuang Yao-Yuan; Truhlar Donald G.

Erratum: “Statistical thermodynamics of bond torsional modes” [J. Chem. Phys. ;112, 1221 (2000), 121, 7036 (E) (2004)]
J. Chem. Phys. 124, 179903 (2006)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
38.
2006

Nangia Shikha; Truhlar Donald G.

Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam
J. Chem. Phys. 124, 124309 (2006)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
39.
2006

Chakraborty Arindam; Zhao Yan; Lin Hai; Truhlar Donald G.

Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C2H6 reaction
J. Chem. Phys. 124, 044315 (2006)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
40.
2006

Staszewska Grażyna; Staszewski Przemysław; Schultz Nathan E.; Truhlar Donald G.

Erratum: Many-body tight-binding model for aluminum nanoparticles [Phys. Rev. B ;71, 045423 (2005)]
Phys. Rev. B 73, 039903 (2006)
41.
2005

Zhao Yan; Schultz Nathan E.; Truhlar D. G.

Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
J. Chem. Phys. 123, 161103 (2005)
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431
42.
2005

Jasper Ahren W.; Truhlar Donald G.

Electronic decoherence time for non-Born-Oppenheimer trajectories
J. Chem. Phys. 123, 064103 (2005)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
43.
2005

Jasper Ahren W.; Truhlar Donald G.

Conical intersections and semiclassical trajectories: Comparison to accurate quantum dynamics and analyses of the trajectories
J. Chem. Phys. 122, 044101 (2005)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
44.
2005

Staszewska Grażyna; Staszewski Przemysław; Schultz Nathan E.; Truhlar Donald G.

Many-body tight-binding model for aluminum nanoparticles
Phys. Rev. B 71, 045423 (2005)
Institute of Physics, Nicolaus Copernicus University, ul. Grudziadzka 5, 87-100 Toruń, Poland;
45.
2004

Zhu Chaoyuan; Jasper Ahren W.; Nangia Shikha; Truhlar Donald G.

Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectories
J. Chem. Phys. 121, 7658 (2004)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
46.
2004

Chuang Yao-Yuan; Truhlar Donald G.

Erratum: “Statistical thermodynamics of bond torsional modes” [J. Chem. Phys. ;112, 1221 (2000)]
J. Chem. Phys. 121, 7036 (2004)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
47.
2004

Lynch Vanessa Audette; Mielke Steven L.; Truhlar Donald G.

Accurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculations
J. Chem. Phys. 121, 5148 (2004)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
48.
2004

Chakraborty Arindam; Truhlar Donald G.; Bowman Joel M.; Carter Stuart

Calculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interaction
J. Chem. Phys. 121, 2071 (2004)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
49.
2004

Zhu Chaoyuan; Jasper Ahren W.; Truhlar Donald G.

Non-Born–Oppenheimer trajectories with self-consistent decay of mixing
J. Chem. Phys. 120, 5543 (2004)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
50.
2004

Nangia Shikha; Miller Thomas F.; Jasper Ahren W.; Truhlar Donald G.

Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method
J. Chem. Phys. 120, 3586 (2004)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
51.
2003

Jasper Ahren W.; Hack Michael D.; Chakraborty Arindam; Truhlar Donald G.; Piecuch Piotr

Erratum: “Photodissociation of LiFH and NaFH van der Waals complexes; A semiclassical trajectory study” [J. Chem. Phys. ;115, 7945 (2001)]
J. Chem. Phys. 119, 9321 (2003)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455
52.
2003

Schenter Gregory K.; Garrett Bruce C.; Truhlar Donald G.

Generalized transition state theory in terms of the potential of mean force
J. Chem. Phys. 119, 5828 (2003)
Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352;
53.
2003

Truhlar Donald G.; Mead C. Alden

Relative likelihood of encountering conical intersections and avoided intersections on the potential energy surfaces of polyatomic molecules
Phys. Rev. A 68, 032501 (2003)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA;
54.
2003

Mielke Steven L.; Peterson Kirk A.; Schwenke David W.; Garrett Bruce C.; Truhlar Donald G.; Michael Joe V.; Su Meng-Chih; Sutherland James W.

H+H2 Thermal Reaction: A Convergence of Theory and Experiment
Phys. Rev. Lett. 91, 063201 (2003)
55.
2003

Thompson Jason D.; Cramer Christopher J.; Truhlar Donald G.

Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances
J. Chem. Phys. 119, 1661 (2003)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
56.
2003

Nakamura Hisao; Truhlar Donald G.

Extension of the fourfold way for calculation of global diabatic potential energy surfaces of complex, multiarrangement, non-Born–Oppenheimer systems; Application to ;HNCO(S0,S1)
J. Chem. Phys. 118, 6816 (2003)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
57.
2003

Dutton Gregory; Truhlar Donald G.; Pu Jingzhi; Zhu X.-Y.

Lateral confinement of image electron wave function by an interfacial dipole lattice
J. Chem. Phys. 118, 4337 (2003)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455;
58.
2002

Pu Jingzhi; Truhlar Donald G.

Tests of potential energy surfaces for H+CH4↔CH;3+H2; Deuterium and muonium kinetic isotope effects for the forward and reverse reaction
J. Chem. Phys. 117, 10675 (2002)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
59.
2002

Jasper Ahren W.; Stechmann Samuel N.; Truhlar Donald G.

Erratum: “Fewest-switches with time uncertainty; A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions” [J. Chem. Phys. ;116, 5424 (2002)]
J. Chem. Phys. 117, 10427 (2002)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
60.
2002

Mueller Michael R.; Truhlar Donald G.

Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronic Structure Computations
Phys. Today 55, 72 (2002)
61.
2002

Nakamura Hisao; Truhlar Donald G.

Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes
J. Chem. Phys. 117, 5576 (2002)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
62.
2002

Pu Jingzhi; Truhlar Donald G.

Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→;H2+CH3 in an extended temperature interval
J. Chem. Phys. 117, 1479 (2002)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
63.
2002

Jasper Ahren W.; Hack Michael D.; Truhlar Donald G.; Piecuch Piotr

Coupled quasidiabatic potential energy surfaces for LiFH
J. Chem. Phys. 116, 8353 (2002)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
64.
2002

Jasper Ahren W.; Stechmann Samuel N.; Truhlar Donald G.

Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions
J. Chem. Phys. 116, 5424 (2002)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
65.
2002

Pu Jingzhi; Truhlar Donald G.

Parametrized direct dynamics study of rate constants of H with CH4 from 250 to 2400 K
J. Chem. Phys. 116, 1468 (2002)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
66.
2001

Nakamura Hisao; Truhlar Donald G.

The direct calculation of diabatic states based on configurational uniformity
J. Chem. Phys. 115, 10353 (2001)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
67.
2001

McRae Robin P.; Schenter Gregory K.; Garrett Bruce C.; Svetlicic Zoran; Truhlar Donald G.

Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent
J. Chem. Phys. 115, 8460 (2001)
Department of Chemistry, Eastern Washington University, Cheney, Washington 99004;
68.
2001

Jasper Ahren W.; Hack Michael D.; Chakraborty Arindam; Truhlar Donald G.; Piecuch Piotr

Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study
J. Chem. Phys. 115, 7945 (2001)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455;
69.
2001

Pu Jingzhi; Corchado José C.; Truhlar Donald G.

Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system
J. Chem. Phys. 115, 6266 (2001)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
70.
2001

Jasper Ahren W.; Hack Michael D.; Truhlar Donald G.

The treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculations
J. Chem. Phys. 115, 1804 (2001)
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
71.
2001

Hack Michael D.; Wensmann Amanda M.; Truhlar Donald G.; Ben-Nun M.; Martı´nez Todd J.

Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics
J. Chem. Phys. 115, 1172 (2001)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455;
72.
2001

Mielke Steven L.; Truhlar Donald G.

Displaced-points path integral method for including quantum effects in the Monte Carlo evaluation of free energies
J. Chem. Phys. 115, 652 (2001)
68 Liberty Avenue, Staten Island, New York 10304;
73.
2001

Garcia-Viloca Mireia; Alhambra Cristobal; Truhlar Donald G.; Gao Jiali

Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force
J. Chem. Phys. 114, 9953 (2001)
Department of Chemistry and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
74.
2001

Hack Michael D.; Truhlar Donald G.

A natural decay of mixing algorithm for non-Born–Oppenheimer trajectories
J. Chem. Phys. 114, 9305 (2001)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
75.
2001

Hack Michael D.; Truhlar Donald G.

Electronically nonadiabatic trajectories: Continuous surface switching II
J. Chem. Phys. 114, 2894 (2001)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455;
76.
2001

Fernandez-Ramos Antonio; Truhlar Donald G.

Improved algorithm for corner-cutting tunneling calculations
J. Chem. Phys. 114, 1491 (2001)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
77.
2001

Mielke Steven L.; Truhlar Donald G.

A new Fourier path integral method, a more general scheme for extrapolation, and comparison of eight path integral methods for the quantum mechanical calculation of free energies
J. Chem. Phys. 114, 621 (2001)
Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218;
78.
2000

Truhlar Donald G.; Mckoy Vincent

Guest Editors’ Introduction: Computational Chemistry
Comput. Sci. Eng. 2, 19 (2000)
79.
2000

Fast Patton L.; Sánchez Marı´a L.; Truhlar Donald G.

Erratum: “Infinite basis limits in electronic structure theory” [J. Chem. Phys. ;111, 2921 (1999)]
J. Chem. Phys. 113, 3931 (2000)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
80.
2000

Zhu Tianhai; Li Jiabo; Hawkins Gregory D.; Cramer Christopher J.; Truhlar Donald G.

Erratum: “Density functional solvation model based on CM2 atomic charges” [J. Chem. Phys. ;109, 9117 (1998); 111, 5624 (E) (1999)]
J. Chem. Phys. 113, 3930 (2000)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
81.
2000

Topper Robert Q.; Tawa Gregory J.; Truhlar Donald G.

Erratum: “Quantum free-energy calculations; A three-dimensional test case” [J. Chem. Phys. ;97, 3668 (1992)]
J. Chem. Phys. 113, 3930 (2000)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
82.
2000

Roberto-Neto Orlando; Machado Francisco B. C.; Truhlar Donald G.

Erratum: “Energetic and structural features of the ;CH4+O(³P)→;CH3+OH abstraction reaction; Does perturbation theory from a multiconfiguration reference state (finally) provide a balanced treatment of transition states?” [J. Chem. Phys. ;111, 10046 (1999)]
J. Chem. Phys. 113, 3929 (2000)
Instituto de Estudos Avançados, Centro Técnico Aerospacial, São José dos Campos, São Paulo, 12228-840 Brazil;
83.
2000

Topaler Maria S.; Allison Thomas C.; Schwenke David W.; Truhlar Donald G.

Erratum: “What is the best semiclassical method for photochemical dynamics of systems with conical intersections?” [J. Chem. Phys. ;109, 3321 (1998); 110, 687 (E) (1999)]
J. Chem. Phys. 113, 3928 (2000)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
84.
2000

Martin Jan M. L.; Sundermann Andreas; Fast Patton L.; Truhlar Donald G.

Thermochemical analysis of core correlation and scalar relativistic effects on molecular atomization energies
J. Chem. Phys. 113, 1348 (2000)
Department of Organic Chemistry, Kimmelman Building, Room 262, Weizmann Institute of Science, 76100 Reh_ovot, Israel;
85.
2000

Volobuev Yuri L.; Hack Michael D.; Topaler Maria S.; Truhlar Donald G.

Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics
J. Chem. Phys. 112, 9716 (2000)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
86.
2000

Corchado J. C.; Truhlar D. G.; Espinosa-Garcı´a J.

Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH;3
J. Chem. Phys. 112, 9375 (2000)
Departamento de Quı´mica Fı´sica, Facultad de Ciencias, Universidad de Extremadura, 06071 Badajoz, Spain;
87.
2000

Mielke Steven L.; Srinivasan Jay; Truhlar Donald G.

Extrapolation and perturbation schemes for accelerating the convergence of quantum mechanical free energy calculations via the Fourier path-integral Monte Carlo method
J. Chem. Phys. 112, 8758 (2000)
Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352;
88.
2000

Chatfield David C.; Mielke Steven L.; Allison Thomas C.; Truhlar Donald G.

Quantized dynamical bottlenecks and transition state control of the reaction of D with H2: Effect of varying the total angular momentum
J. Chem. Phys. 112, 8387 (2000)
Department of Chemistry, Florida International University, Miami, Florida 33199-0001;
89.
2000

Rodgers Jocelyn M.; Fast Patton L.; Truhlar Donald G.

Multilevel geometry optimization
J. Chem. Phys. 112, 3141 (2000)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
90.
2000

Kim Yongho; Corchado José C.; Villà Jordi; Xing Jianhua; Truhlar Donald G.

Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions
J. Chem. Phys. 112, 2718 (2000)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455;
91.
2000

Chuang Yao-Yuan; Truhlar Donald G.

Statistical thermodynamics of bond torsional modes
J. Chem. Phys. 112, 1221 (2000)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
92.
1999

Roberto-Neto Orlando; Machado Francisco B. C.; Truhlar Donald G.

Energetic and structural features of the CH4+O(³P)→;CH3+OH abstraction reaction; Does perturbation theory from a multiconfiguration reference state (finally) provide a balanced treatment of transition states?
J. Chem. Phys. 111, 10046 (1999)
Instituto de Estudos Avançados, Centro Técnico Aerospacial, São José dos Campos, São Paulo, 12228-840 Brazil;
93.
1999

Li Jiabo; Williams Brian; Cramer Christopher J.; Truhlar Donald G.

Erratum: “A class IV charge model for molecular excited states” [J. Chem. Phys. ;110, 724 (1999)]
J. Chem. Phys. 111, 5624 (1999)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
94.
1999

Zhu Tianhai; Li Jiabo; Hawkins Gregory D.; Cramer Christopher J.; Truhlar Donald G.

Erratum: “Density functional solvation model based on CM2 atomic charges” [J. Chem. Phys. ;109, 9117 (1998)]
J. Chem. Phys. 111, 5624 (1999)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
95.
1999

Fast Patton L.; Sánchez Marı´a L.; Truhlar Donald G.

Infinite basis limits in electronic structure theory
J. Chem. Phys. 111, 2921 (1999)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minnesota 55455-0431;
96.
1999

Li Jiabo; Xing Jianhua; Cramer Christopher J.; Truhlar Donald G.

Accurate dipole moments from Hartree–Fock calculations by means of class IV charges
J. Chem. Phys. 111, 885 (1999)
Department of Chemistry and Supercomputer Institute, University of Minnesota, 207 Pleasant St. SE, Minneapolis, Minnesota 55455-0431;
97.
1999

Fast Patton L.; Sánchez Marı´a Luz; Corchado José C.; Truhlar Donald G.

The Gaussian-2 method with proper dissociation, improved accuracy, and less cost
J. Chem. Phys. 110, 11679 (1999)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
98.
1999

Kendrick Brian K.; Mead C. Alden; Truhlar Donald G.

Comment on “On the Longuet-Higgins phase and its relation to the electronic adiabatic–diabatic transformation angle” ;[;J. Chem. Phys. 107, 2694 (1997)];
J. Chem. Phys. 110, 7594 (1999)
Theoretical Division (T-12, MS-B268), Los Alamos National Laboratory, Los Alamos, New Mexico 87545;
99.
1999

Topaler Maria; Piecuch Piotr; Truhlar Donald G.

Infrared absorption line strengths of the Na⋯FH van der Waals molecule
J. Chem. Phys. 110, 5634 (1999)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
100.
1999

Zhu Tianhai; Li Jiabo; Liotard Daniel A.; Cramer Christopher J.; Truhlar Donald G.

Analytical energy gradients of a self-consistent reaction-field solvation model based on CM2 atomic charges
J. Chem. Phys. 110, 5503 (1999)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
101.
1999

Hack Michael D.; Truhlar Donald G.

Analytic potential energy surfaces and their couplings for the electronically nonadiabatic chemical processes Na(3p)+H2→Na;(3s)+H2 and Na(3p)+H2→NaH+H;
J. Chem. Phys. 110, 4315 (1999)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455;
102.
1999

Li Jiabo; Williams Brian; Cramer Christopher J.; Truhlar Donald G.

A class IV charge model for molecular excited states
J. Chem. Phys. 110, 724 (1999)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
103.
1999

Topaler Maria S.; Allison Thomas C.; Schwenke David W.; Truhlar Donald G.

Erratum: “What is the best semiclassical method for photochemical dynamics of systems with conical intersections?” [J. Chem. Phys. ;109, 3321 (1998)]
J. Chem. Phys. 110, 687 (1999)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
104.
1998

Zhu Tianhai; Li Jiabo; Hawkins Gregory D.; Cramer Christopher J.; Truhlar Donald G.

Density functional solvation model based on CM2 atomic charges
J. Chem. Phys. 109, 9117 (1998)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
105.
1998

Fast Patton L.; Corchado José C.; Truhlar Donald G.

The calculation of kinetic isotope effects based on a single reaction path
J. Chem. Phys. 109, 6237 (1998)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
106.
1998

Fast Patton L.; Truhlar Donald G.

Variational reaction path algorithm
J. Chem. Phys. 109, 3721 (1998)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
107.
1998

Topaler Maria S.; Allison Thomas C.; Schwenke David W.; Truhlar Donald G.

What is the best semiclassical method for photochemical dynamics of systems with conical intersections?
J. Chem. Phys. 109, 3321 (1998)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431;
108.
1998

Topaler Maria S.; Truhlar Donald G.; Chang Xiao Yan; Piecuch Piotr; Polanyi John C.

The photoabsorption spectrum of Na⋯FH van der Waals molecule; Comparison of theory and experiment for a harpooning reaction studied by transition state spectroscopy
J. Chem. Phys. 108, 5378 (1998)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455;
109.
1998

Topaler Maria S.; Truhlar Donald G.; Chang Xiao Yan; Piecuch Piotr; Polanyi John C.

Potential energy surfaces of NaFH
J. Chem. Phys. 108, 5349 (1998)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455;
110.
1997

Topaler Maria S.; Truhlar Donald G.

Statistical model for nonadiabatic decay of an exciplex strongly coupled to a dissociative continuum
J. Chem. Phys. 107, 392 (1997)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
111.
1997

Topaler Maria S.; Hack Michael D.; Allison Thomas C.; Liu Yi-Ping; Mielke Steven L.; Schwenke David W.; Truhlar Donald G.

Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer
J. Chem. Phys. 106, 8699 (1997)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
112.
1996

Billing G. D.; Mikkelsen K. V.; Truhlar Donald G.

Introduction to Molecular Dynamics and Chemical Kinetics
Phys. Today 49, 74 (1996)
113.
1996

Nguyen Kiet A.; Jackels Charles F.; Truhlar Donald G.

Reaction‐path dynamics in curvilinear internal coordinates including torsions
J. Chem. Phys. 104, 6491 (1996)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
114.
1996

Wonchoba Steven E.; Truhlar Donald G.

General potential‐energy function for H/Ni and dynamics calculations of surface diffusion, bulk diffusion, subsurface‐to‐surface transport, and absorption
Phys. Rev. B 53, 11222 (1996)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
115.
1996

Kuhler Kathleen M.; Truhlar Donald G.; Isaacson Alan D.

General method for removing resonance singularities in quantum mechanical perturbation theory
J. Chem. Phys. 104, 4664 (1996)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
116.
1995

Nguyen Kiet A.; Rossi Ivan; Truhlar Donald G.

A dual‐level Shepard interpolation method for generating potential energy surfaces for dynamics calculations
J. Chem. Phys. 103, 5522 (1995)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
117.
1995

Wonchoba Steven E.; Hu Wei-Ping; Truhlar Donald G.

Surface diffusion of H on Ni(100): Interpretation of the transition temperature
Phys. Rev. B 51, 9985 (1995)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
118.
1995

Jackels Charles F.; Gu Zhen; Truhlar Donald G.

Reaction‐path potential and vibrational frequencies in terms of curvilinear internal coordinates
J. Chem. Phys. 102, 3188 (1995)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
119.
1994

Schinke Reinhard; Truhlar Donald G.

Photodissociation Dynamics
Phys. Today 47, 64 (1994)
120.
1994

Tawa Gregory J.; Mielke Steven L.; Truhlar Donald G.; Schwenke David W.

Algebraic variational and propagation formalisms for quantal dynamics calculations of electronic‐to‐vibrational, rotational energy transfer and application to the quenching of the 3;p state of sodium by hydrogen molecules
J. Chem. Phys. 100, 5751 (1994)
Department of Chemistry, Chemical Physics Program, Supercomputer Institute
121.
1994

Halvick Philippe; Truhlar Donald G.

Erratum: A new diabatic representation of the coupled potential energy surfaces for Na(3p2P)+H2→Na(3;s2S)+H2 or NaH+H [J. Chem. Phys. ;96, 2895 (1992)]
J. Chem. Phys. 100, 4718 (1994)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
122.
1993

Wonchoba Steven E.; Truhlar Donald G.

Effect of phonon coupling on hydrogen tunneling rates at gas–surface interfaces
J. Chem. Phys. 99, 9637 (1993)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
123.
1993

Melissas Vasilios S.; Truhlar Donald G.

Deuterium and carbon‐13 kinetic isotope effects for the reaction of OH with CH;4
J. Chem. Phys. 99, 3542 (1993)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
124.
1993

Reeves Melissa S.; Chatfield David C.; Truhlar Donald G.

Preconditioned complex generalized minimal residual algorithm for dense algebraic variational equations in quantum reactive scattering
J. Chem. Phys. 99, 2739 (1993)
Department of Chemistry, Supercomputer Institute, and Army High Performance Computing Research Center, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
125.
1993

Lu Da-hong; Truhlar Donald G.

Bond‐distance and bond‐angle constraints in reaction‐path dynamics calculations
J. Chem. Phys. 99, 2723 (1993)
Department of Chemistry, Fitchburg State College, Fitchburg, Massachusetts 01420‐2697;
126.
1993

Melissas Vasilios S.; Truhlar Donald G.

Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH4 at 223–2400 K
J. Chem. Phys. 99, 1013 (1993)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
127.
1993

Truhlar Donald G.; Schenter Gregory K.; Garrett Bruce C.

Inclusion of nonequilibrium continuum solvation effects in variational transition state theory
J. Chem. Phys. 98, 5756 (1993)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
128.
1993

Topper Robert Q.; Zhang Qi; Liu Yi-Ping; Truhlar Donald G.

Quantum steam tables. Free energy calculations for H2O, D2O, H2S, and H2Se by adaptively optimized Monte Carlo Fourier path integrals
J. Chem. Phys. 98, 4991 (1993)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
129.
1993

Zhang Q.; Day Paul N.; Truhlar Donald G.

The accuracy of second order perturbation theory for multiply excited vibrational energy levels and partition functions for a symmetric top molecular ion
J. Chem. Phys. 98, 4948 (1993)
Department of Chemistry, Supercomputer Institute, and Army High Performance Computing Research Center, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
130.
1993

Truhlar Donald G.

Comment on: van der Waals functional forms for molecular simulations
J. Chem. Phys. 98, 2491 (1993)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
131.
1993

Chatfield David C.; Friedman Ronald S.; Lynch Gillian C.; Truhlar Donald G.; Schwenke David W.

The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H2→OH+H
J. Chem. Phys. 98, 342 (1993)
Department of Chemistry, Supercomputer Institute, and Army High‐Performance Computing Research Center, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
132.
1992

Truong Thanh N.; Truhlar Donald G.

Erratum: Abinitio transition state theory calculations of the reaction rate for OH+CH4→H;2O+CH3 [J. Chem. Phys. ;93, 1761 (1990)]
J. Chem. Phys. 97, 8820 (1992)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
133.
1992

Chatfield David C.; Duneczky Csilla; Truhlar Donald G.; Reeves Melissa S.; Schwenke David W.

Complex generalized minimal residual algorithm for iterative solution of quantum‐mechanical reactive scattering equations
J. Chem. Phys. 97, 8322 (1992)
Department of Chemistry, Supercomputer Institute, and Army High Performance Computing Research Center, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
134.
1992

Zhao Xin Gui; Lu Da-Hong; Liu Yi-Ping; Lynch Gillian C.; Truhlar Donald G.

Use of an improved ion–solvent potential‐energy function to calculate the reaction rate and α‐deuterium and microsolvation kinetic isotope effects for the gas‐phase S;N2 reaction of Cl-;(H2O) with CH3Cl
J. Chem. Phys. 97, 6369 (1992)
Department of Chemistry, Chemical Physics Program, and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
135.
1992

Topper Robert Q.; Tawa Gregory J.; Truhlar Donald G.

Quantum free‐energy calculations; A three‐dimensional test case
J. Chem. Phys. 97, 3668 (1992)
Department of Chemistry, Supercomputer Institute, and Army High Performance Computing Research Center, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
136.
1992

Topper Robert Q.; Truhlar Donald G.

Quantum free‐energy calculations; Optimized Fourier path‐integral Monte Carlo computation of coupled vibrational partition functions
J. Chem. Phys. 97, 3647 (1992)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
137.
1992

Melissas Vasilios S.; Truhlar Donald G.; Garrett Bruce C.

Optimized calculations of reaction paths and reaction‐path functions for chemical reactions
J. Chem. Phys. 96, 5758 (1992)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
138.
1992

Haug Kenneth; Truhlar Donald G.; Blais Normand C.

Erratum: Monte Carlo trajectory and master equation simulation of the nonequilibrium dissociation rate coefficient for Ar+H2→Ar+2H at 4500 K [J. Chem. Phys. ;86, 2697 (1987)]
J. Chem. Phys. 96, 5556 (1992)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
139.
1992

Chatfield David C.; Truhlar Donald G.; Schwenke David W.

State‐selected chemical reaction dynamics at the ;S matrix level; Final‐state specificities of near‐threshold processes at low and high energies
J. Chem. Phys. 96, 4313 (1992)
Department of Chemistry, Supercomputer Institute, and Army High‐Performance Computing Research Center, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
140.
1992

Halvick Philippe; Truhlar Donald G.

A new diabatic representation of the coupled potential energy surfaces for Na(3p2P)+H2→Na(3;s2S)+H2 or NaH+H
J. Chem. Phys. 96, 2895 (1992)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
141.
1991

Gonzalez-Lafont Angels; Truong Thanh N.; Truhlar Donald G.

Interpolated variational transition‐state theory; Practical methods for estimating variational transition‐state properties and tunneling contributions to chemical reaction rates from electronic structure calculations
J. Chem. Phys. 95, 8875 (1991)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
142.
1991

Day Paul N.; Truhlar Donald G.

The calculation of highly excited bound‐state energy levels for a triatomic molecule by using three‐arrangement basis sets and contracted basis functions
J. Chem. Phys. 95, 6615 (1991)
Department of Chemistry, Supercomputer Institute, and Army High Performance Computing Research Center, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
143.
1991

Mielke Steven L.; Truhlar Donald G.; Schwenke David W.

Improved techniques for outgoing wave variational principle calculations of converged state‐to‐state transition probabilities for chemical reactions
J. Chem. Phys. 95, 5930 (1991)
Department of Chemistry, Chemical Physics Program, and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
144.
1991

Day Paul N.; Truhlar Donald G.

Calculation of thermal rate coefficients from the quantum flux autocorrelation function: Converged results and variational quantum transition state theory for O+HD↔OD+H and O+HD↔OH+D
J. Chem. Phys. 95, 5097 (1991)
Department of Chemistry, Supercomputer Institute, and Army High Performance Computing Research Center, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
145.
1991

Natanson Gregory A.; Joseph Tomi; Truong Thanh N.; Garrett Bruce C.; Truhlar Donald G.

The definition of reaction coordinates for reaction‐path dynamics
J. Chem. Phys. 94, 7875 (1991)
Computer Sciences Corporation, Seabrook, Maryland 20706
146.
1991

Lynch Gillian C.; Halvick Philippe; Kouri Donald J.; Yu Chin-hui; Truhlar Donald G.; Zhao Meishan; Schwenke David W.

Converged three‐dimensional quantum mechanical reaction probabilities for the F+H;2 reaction on a potential energy surface with realistic entrance and exit channels and comparisons to results for three other surfaces
J. Chem. Phys. 94, 7150 (1991)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
147.
1991

Lynch Gillian C.; Steckler Rozeanne; Schwenke David W.; Varandas Antonio J. C.; Truhlar Donald G.; Garrett Bruce C.

Use of scaled external correlation, a double many‐body expansion, and variational transition state theory to calibrate a potential energy surface for FH;2
J. Chem. Phys. 94, 7136 (1991)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
148.
1991

Zhao Xin Gui; Gonzalez-Lafont Angels; Truhlar Donald G.; Steckler Rozeanne

Molecular modeling of solvation. Cl-;(D2O)
J. Chem. Phys. 94, 5544 (1991)
Department of Chemistry, Chemical Physics Program, and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
149.
1991

Day Paul N.; Truhlar Donald G.

Benchmark calculations of thermal reaction rates. II. Direct calculation of the flux autocorrelation function for a canonical ensemble
J. Chem. Phys. 94, 2045 (1991)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
150.
1991

Chatfield David C.; Truhlar Donald G.; Schwenke David W.

Benchmark calculations of thermal reaction rates. I. Quantal scattering theory
J. Chem. Phys. 94, 2040 (1991)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
151.
1991

Truhlar Donald G.; Isaacson Alan D.

Simple perturbation theory estimates of equilibrium constants from force fields
J. Chem. Phys. 94, 357 (1991)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
152.
1990

Steckler Rozeanne; Truhlar Donald G.

Reaction path power series analysis of NH3 inversion
J. Chem. Phys. 93, 6570 (1990)
Applications and Research Department, San Diego Supercomputer Center, P. O. Box 85608, San Diego, California 92186
153.
1990

Truhlar Donald G.; Mead C. Alden

Stationarity principle for quantum‐mechanical resonance states
Phys. Rev. A 42, 2593 (1990)
Department of Chemistry, Chemical Physics Program, and Supercomputer Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455
154.
1990

Truong Thanh N.; Truhlar Donald G.

The effects of steps, coupling to substrate vibrations, and surface coverage on surface diffusion rates and kinetic isotope effects: Hydrogen diffusion on Ni
J. Chem. Phys. 93, 2125 (1990)
Department of Chemistry and Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455‐0431;
155.
1990

Truong Thanh N.; Truhlar Donald G.

Abinitio transition state theory calculations of the reaction rate for OH+CH4→H;2O+CH3
J. Chem. Phys. 93, 1761 (1990)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
156.
1990

Cochrane David L.; Truhlar Donald G.

Do classical oscillators with quantum effective potentials simulate quantal oscillators in energy transfer collisions?
J. Chem. Phys. 92, 7716 (1990)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455‐0431;
157.
1990

Sun Yan; Kouri Donald J.; Truhlar Donald G.; Schwenke David W.

Dynamical basis sets for algebraic variational calculations in quantum‐mechanical scattering theory
Phys. Rev. A 41, 4857 (1990)
Department of Chemistry and Department of Physics, University of Houston, Houston, Texas 77204‐5641;
158.
1989

Kouri Donald J.; Truhlar Donald G.

New variational principles for photodissociation: L2 amplitude density and scattered wave methods
J. Chem. Phys. 91, 6919 (1989)
Department of Chemistry and Department of Physics, University of Houston, Houston, Texas 77204‐5641;
159.
1989

Zhao Meishan; Mladenovic Mirjana; Truhlar Donald G.; Schwenke David W.; Sharafeddin Omar; Sun Yan; Kouri Donald J.

Spectroscopic analysis of transition state energy levels: Bending–rotational spectrum and lifetime analysis of H;3 quasibound states
J. Chem. Phys. 91, 5302 (1989)
Department of Chemistry, Chemical Physics Program, and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
160.
1989

Hancock Gene C.; Mead C. Alden; Truhlar Donald G.; Varandas Antonio J. C.

Reaction rates of H(H2), D(H2), and H(D2) van der Waals molecules and the threshold behavior of the bimolecular gas‐phase rate coefficient
J. Chem. Phys. 91, 3492 (1989)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
161.
1989

Lynch Gillian C.; Truhlar Donald G.; Garrett Bruce C.

Erratum: Test of the accuracy of small‐curvature and minimum‐energy reference paths for parametrizing the search for least‐action tunneling paths; (H,D)+H;’;Br→(H,D)Br+H;’; [J. Chem. Phys. ;90, 3102 (1989)]
J. Chem. Phys. 91, 3280 (1989)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
162.
1989

Sun Yan; Yu Chin-hui; Kouri Donald J.; Schwenke David W.; Halvick Philippe; Mladenovic Mirjana; Truhlar Donald G.

Direct calculation of the reactive transition matrix by L2 quantum mechanical variational methods with complex boundary conditions
J. Chem. Phys. 91, 1643 (1989)
Department of Chemistry and Department of Physics, University of Houston, Houston, Texas 77204‐5641;
163.
1989

Blais Normand C.; Zhao Meishan; Mladenovic Mirjana; Truhlar Donald G.; Schwenke David W.; Sun Yan; Kouri Donald J.

Comparison of quasiclassical trajectory calculations to accurate quantum mechanics for state‐to‐state partial cross sections at low total angular momentum for the reaction D+H;2→HD+H
J. Chem. Phys. 91, 1038 (1989)
Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
164.
1989

Yu Chin-hui; Sun Yan; Kouri Donald J.; Halvick Philippe; Truhlar Donald G.; Schwenke David W.

Converged quantum dynamics calculations for the F+H2 reaction on the well‐studied M5 potential‐energy surface
J. Chem. Phys. 90, 7608 (1989)
Department of Chemistry and Department of Physics, University of Houston, Houston, Texas 77204‐5641;
165.
1989

Truong Thanh N.; Truhlar Donald G.; Baldridge Kim K.; Gordon Mark S.; Steckler Rozeanne

Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH;3+HCl
J. Chem. Phys. 90, 7137 (1989)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
166.
1989

Hancock Gene C.; Truhlar Donald G.

Reaction‐path analysis of the effect of monomer excitation on the tunneling splitting of the hydrogen fluoride dimer
J. Chem. Phys. 90, 3498 (1989)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
167.
1989

Schwenke David W.; Tucker Susan C.; Steckler Rozeanne; Brown Franklin B.; Lynch Gillian C.; Truhlar Donald G.; Garrett Bruce C.

Global potential‐energy surfaces for H;2Cl
J. Chem. Phys. 90, 3110 (1989)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
168.
1989

Lynch Gillian C.; Truhlar Donald G.; Garrett Bruce C.

Test of the accuracy of small‐curvature and minimum‐energy reference paths for parametrizing the search for least‐action tunneling paths; (H,D)+H;’;Br→(H,D)Br+H;’;
J. Chem. Phys. 90, 3102 (1989)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
169.
1988

Blais Normand C.; Truhlar Donald G.; Mead C. Alden

The effect of a conical intersection on cross sections for collision‐induced dissociation
J. Chem. Phys. 89, 6204 (1988)
Chemistry Division Los Alamos National Laboratory, Los Alamos, New Mexico 87545
170.
1988

Zhang Y. C.; Zhang J. Z. H.; Kouri D. J.; Haug K.; Schwenke D. W.; Truhlar D. G.

Quantum mechanical calculations of vibrational population inversion in chemical reactions: Numerically exact L2‐amplitude‐density study of the H;2Br reactive system
Phys. Rev. Lett. 60, 2367 (1988)
Department of Chemistry and Department of Physics, University of Houston, Houston, Texas 77004
171.
1988

Joseph Tomi; Truhlar Donald G.; Garrett Bruce C.

Improved potential energy surfaces for the reaction O(3P)+H2→OH+H
J. Chem. Phys. 88, 6982 (1988)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
172.
1988

Truong Thanh N.; Truhlar Donald G.

Surface diffusion of H, D, and T on a metal surface: The role of metal motions in the kinetic isotope effects
J. Chem. Phys. 88, 6611 (1988)
Department of Chemistry and Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
173.
1988

Blais Normand C.; Truhlar Donald G.

The final state and velocity distribution of the reaction D+H2→HD+H as a function of scattering angle
J. Chem. Phys. 88, 5457 (1988)
Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
174.
1988

Schwenke David W.; Truhlar Donald G.

A new potential energy surface for vibration–vibration coupling in HF–HF collisions. Formulation and quantal scattering calculations
J. Chem. Phys. 88, 4800 (1988)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
175.
1988

Tucker Susan C.; Truhlar Donald G.

L2 golden rule method to calculate partial widths for the decay of resonance states
J. Chem. Phys. 88, 3667 (1988)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
176.
1988

Zhang John Z. H.; Shima Yaakov; Schwenke David W.; Haug Kenneth; Kouri Donald J.; Truhlar Donald G.

L2 amplitude density method for multichannel inelastic and rearrangement collisions
J. Chem. Phys. 88, 2492 (1988)
Department of Chemistry and Department of Physics, University of Houston, Houston, Texas 77004
177.
1988

Hancock Gene C.; Truhlar Donald G.; Dykstra Clifford E.

An analytic representation of the six‐dimensional potential energy surface of hydrogen fluoride dimer
J. Chem. Phys. 88, 1786 (1988)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
178.
1987

Joseph Tomi; Steckler Rozeanne; Truhlar Donald G.

A new potential energy surface for the CH3+H2↔CH;4+H reaction; Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations
J. Chem. Phys. 87, 7036 (1987)
Department of Chemistry, University of Minnesota,Minneapolis, Minnesota 55455
179.
1987

Steckler Rozeanne; Dykema Kenneth J.; Brown Franklin B.; Hancock Gene C.; Truhlar Donald G.; Valencich Trina

A comparative study of potential energy surfaces for CH3+H2↔CH;4+H
J. Chem. Phys. 87, 7024 (1987)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
180.
1987

Haug Kenneth; Schwenke David W.; Zhang John Z. H.; Zhang Yici; Truhlar Donald G.; Kouri Donald J.

Accurate quantum mechanical reaction probabilities for the reaction O+H2→OH+H
J. Chem. Phys. 87, 1892 (1987)
Department of Chemistry and Minnesota Supercomputer Insitute, University of Minnesota, Minneapolis, Minnesota 55455
181.
1987

Schwenke David W.; Truhlar Donald G.; Coltrin Michael E.

Comparison of close coupling and quasiclassical trajectory calculations for rotational energy transfer in the collision of two HF molecules on a realistic potential energy surface
J. Chem. Phys. 87, 983 (1987)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
182.
1987

Schwenke David W.; Truhlar Donald G.

Accurate partial resonance widths for collinear reactive collisions
J. Chem. Phys. 87, 1095 (1987)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
183.
1987

Varandas Antonio J. C.; Brown Franklin B.; Mead C. Alden; Truhlar Donald G.; Blais Normand C.

A double many‐body expansion of the two lowest‐energy potential surfaces and nonadiabatic coupling for H;3
J. Chem. Phys. 86, 6258 (1987)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
184.
1987

Tucker Susan C.; Truhlar Donald G.

Completely L2 Golden Rule method for resonance energies and widths
J. Chem. Phys. 86, 6251 (1987)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
185.
1987

Schwenke David W.; Truhlar Donald G.

Erratum: Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules [J. Chem. Phys. ;82, 2418 (1985); 84, 4113(E) (1986)]
J. Chem. Phys. 86, 3760 (1987)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
186.
1987

Staszewska Grażyna; Truhlar Donald G.

Convergence of L2 methods for scattering problems
J. Chem. Phys. 86, 2793 (1987)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
187.
1987

Schwenke David W.; Truhlar Donald G.; Kouri Donald J.

Propagation method for the solution of the arrangement‐channel coupling equations for reactive scattering in three dimensions
J. Chem. Phys. 86, 2772 (1987)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
188.
1987

Haug Kenneth; Truhlar Donald G.; Blais Normand C.

Monte Carlo trajectory and master equation simulation of the nonequilibrium dissociation rate coefficient for Ar+H2→Ar+2H at 4500 K
J. Chem. Phys. 86, 2697 (1987)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
189.
1987

Schwenke David W.; Steckler Rozeanne; Brown Franklin B.; Truhlar Donald G.

Estimation of higher‐order correlation effects on the potential energy surface for the F+H;2 reaction in the saddle point vicinity
J. Chem. Phys. 86, 2443 (1987)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
190.
1987

Staszewska Grażyna; Truhlar Donald G.

Energy‐adapted basis sets for quantal scattering calculations
J. Chem. Phys. 86, 1646 (1987)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
191.
1986

Hancock Gene C.; Rejto Paul; Steckler Rozeanne; Brown Franklin B.; Schwenke David W.; Truhlar Donald G.

Reaction‐path analysis of the tunneling splitting in fluxional molecules; Application to the degenerate rearrangement of hydrogen fluoride dimer
J. Chem. Phys. 85, 4997 (1986)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
192.
1986

Garrett Bruce C.; Truhlar Donald G.

Erratum and Addendum: Nuclear‐motion corrections to Born–Oppenheimer barrier heights for chemical reactions [J. Chem. Phys. ;82, 4543 (1985)]
J. Chem. Phys. 84, 7057 (1986)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
193.
1986

Steckler Rozeanne; Truhlar Donald G.; Garrett Bruce C.

Tests of the extension of variational transition state theory to calculate reaction rates for molecules in selected excited vibrational states
J. Chem. Phys. 84, 6712 (1986)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
194.
1986

Schwenke David W.; Steckler Rozeanne; Brown Franklin B.; Truhlar Donald G.

The potential energy surface for the F+H2 reaction as a function of bond angle in the saddle point vicinity
J. Chem. Phys. 84, 5706 (1986)
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
195.
1986

Schwenke D. W.; Truhlar D. G.

Erratum: Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules [J. Chem. Phys. ;82, 2418 (1985)]
J. Chem. Phys. 84, 4113 (1986)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
196.
1986

Green Sheldon; Cochrane David L.; Truhlar Donald G.

Accuracy of the energy‐corrected sudden (ECS) scaling procedure for rotational excitation of CO by collisions with Ar
J. Chem. Phys. 84, 3865 (1986)
NASA Goddard Space Flight Center, Institute for Space Studies, New York, New York 10025
197.
1986

Staszewska Grayna; Schwenke David W.; Truhlar Donald G.

Pseudochannel approach to scattering problems: The calculation of coupling elements from ground‐state expectation values
Phys. Rev. A 33, 1378 (1986)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
198.
1986

Lauderdale Jack G.; Truhlar Donald G.

Embedded‐cluster model for the effect of phonons on hydrogen surface diffusion on copper
J. Chem. Phys. 84, 1843 (1986)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
199.
1986

Mead C. Alden; Truhlar Donald G.

On the multidimensional surface intersection problem and classical trajectory surface hopping
J. Chem. Phys. 84, 1055 (1986)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
200.
1986

Lauderdale Jack G.; Truhlar Donald G.

Stabilization calculations of resonance energies for the coplanar reactions H+FH and H+H2
J. Chem. Phys. 84, 192 (1986)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
201.
1985

Blais Normand C.; Truhlar Donald G.

A multiproperty empirical potential energy surface for the reaction H+Br2→HBr+Br
J. Chem. Phys. 83, 5546 (1985)
Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
202.
1985

Brown Franklin B.; Tucker Susan C.; Truhlar Donald G.

Semiclassical reaction‐path methods applied to calculate the tunneling splitting in ammonia
J. Chem. Phys. 83, 4451 (1985)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
203.
1985

Schwenke David W.; Truhlar Donald G.

The effect of Wigner singularities on low‐temperature vibrational relaxation rates
J. Chem. Phys. 83, 3454 (1985)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
204.
1985

Steckler Rozeanne; Truhlar Donald G.; Garrett Bruce C.

A high‐barrier potential energy surface for F+H;2→HF+H
J. Chem. Phys. 83, 2870 (1985)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
205.
1985

Garrett Bruce C.; Abusalbi Najib; Kouri Donald J.; Truhlar Donald G.

Test of variational transition state theory and the least‐action approximation for multidimensional tunneling probabilities against accurate quantal rate constants for a collinear reaction involving tunneling into an excited state
J. Chem. Phys. 83, 2252 (1985)
Chemical Dynamics Corporation, Columbus, Ohio 43220
206.
1985

Blais Normand C.; Truhlar Donald G.

Product state distributions for inelastic and reactive H+D2 collisions as functions of collision energy
J. Chem. Phys. 83, 2201 (1985)
Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
207.
1985

Thompson Todd C.; Izmirlian Grant; Lemon Stephen J.; Truhlar Donald G.; Mead C. Alden

Consistent analytic representation of the two lowest potential energy surfaces for Li3, Na3, and K3
J. Chem. Phys. 82, 5597 (1985)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
208.
1985

Steckler Rozeanne; Truhlar Donald G.; Garrett Bruce C.

Variational transition state theory calculations of the reaction rates of F with H2, D2, and HD and the intermolecular and intramolecular kinetic isotope effects
J. Chem. Phys. 82, 5499 (1985)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
209.
1985

Staszewska Grażyna; Schwenke David W.; Truhlar Donald G.

Erratum: Collapsed close coupling method: A systematic alternative to the multichannel optical potential for solutions of the Schrödinger equation in a truncated subspace [Phys. Rev. A ;31, 1348 (1985)]
Phys. Rev. A 31, 4036 (1985)
210.
1985

Garrett Bruce C.; Truhlar Donald G.

Nuclear‐motion corrections to Born–Oppenheimer barrier heights for chemical reactions
J. Chem. Phys. 82, 4543 (1985)
Chemical Dynamics Corporation, Columbus, Ohio 43220
211.
1985

Tucker Susan C.; Garrett Bruce C.; Truhlar Donald G.; Isaacson Alan D.

Variational transition state theory with least‐action tunneling calculations for the kinetic isotope effects in the Cl+H;2 reaction; Tests of extended‐LEPS, information‐theoretic, and diatomics‐in‐molecules potential energy surfaces
J. Chem. Phys. 82, 4102 (1985)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
212.
1985

Staszewska Grayna; Schwenke David W.; Truhlar Donald G.

Collapsed close‐coupling method; A systematic alternative to the multichannel optical potential for solutions of the Schrödinger equation in a truncated subspace
Phys. Rev. A 31, 1348 (1985)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
213.
1985

Schwenke David W.; Truhlar Donald G.

Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules
J. Chem. Phys. 82, 2418 (1985)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
214.
1985

Thompson Todd C.; Truhlar Donald G.; Mead C. Alden

On the form of the adiabatic and diabatic representation and the validity of the adiabatic approximation for X3 Jahn–Teller systems
J. Chem. Phys. 82, 2392 (1985)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
215.
1985

Blais Normand C.; Truhlar Donald G.; Garrett Bruce C.

Effect of bending potential on calculated product‐state distributions for the reaction H+D;2 → HD+D
J. Chem. Phys. 82, 2300 (1985)
Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
216.
1985

Truhlar Donald G.

Variational transition states for ion–molecule reactions
J. Chem. Phys. 82, 2166 (1985)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
217.
1985

Isaacson Alan D.; Rai Sachchida N.; Sund Mark T.; Truhlar Donald G.

Improved canonical and microcanonical variational transition state theory calculations for a polyatomic reaction: OH+H2→H;2O+H
J. Chem. Phys. 82, 1338 (1985)
Department of Chemistry, Miami University, Oxford, Ohio 45056
218.
1985

Brown Franklin B.; Steckler Rozeanne; Truhlar Donald G.; Schwenke David W.; Garrett Bruce C.

An improved potential energy surface for F+H2→HF+H and H+H′F→HF+H′
J. Chem. Phys. 82, 188 (1985)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
219.
1984

Steckler Rozeanne; Truhlar Donald G.; Garrett Bruce C.; Blais Normand C.; Walker Robert B.

Characterization of exit‐channel barriers for chemical reactions producing specific vibrational states
J. Chem. Phys. 81, 5700 (1984)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
220.
1984

Schwenke David W.; Truhlar Donald G.

Quantum mechanical differential and integral cross sections for state‐to‐state vibrational excitation of I;2 by He
J. Chem. Phys. 81, 5586 (1984)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
221.
1984

Truhlar Donald G.; Garrett Bruce C.; Hipes Paul G.; Kuppermann Aron

Test of variational transition state theory against accurate quantal results for a reaction with very large reaction‐path curvature and a low barrier
J. Chem. Phys. 81, 3542 (1984)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
222.
1984

Staszewska Grażyna; Schwenke David W.; Truhlar Donald G.

Complex optical potential model for electron–molecule scattering, elastic scattering, and rotational excitation of H;2 at 10–100 eV
J. Chem. Phys. 81, 335 (1984)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
223.
1984

Garrett Bruce C.; Truhlar Donald G.

WKB approximation for the reaction‐path Hamiltonian; Application to variational transition state theory, vibrationally adiabatic excited‐state barrier heights, and resonance calculations
J. Chem. Phys. 81, 309 (1984)
Chemical Dynamics Corporation, Columbus, Ohio 43220
224.
1984

Staszewska Grayna; Schwenke David W.; Truhlar Donald G.

Investigation of the shape of the imaginary part of the optical‐model potential for electron scattering by rare gases
Phys. Rev. A 29, 3078 (1984)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
225.
1984

Thirumalai Devarajan; Thompson Todd C.; Truhlar Donald G.

Rational fraction analytic continuation method for complex resonance energies in multidimensional systems
J. Chem. Phys. 80, 5864 (1984)
Department of Chemistry, Columbia University, New York, New York 10027
226.
1984

Skodje Rex T.; Schwenke David W.; Truhlar Donald G.; Garrett Bruce C.

Calculation of partial widths and isotope effects for reactive resonances by a reaction‐path Hamiltonian model; Test against accurate quantal results for a twin‐saddle point system
J. Chem. Phys. 80, 3569 (1984)
Department of Chemistry and Chemical Physics Program, University of Minnesota, Minneapolis, Minnesota 55455
227.
1984

Skodje Rex T.; Truhlar Donald G.

Localized Gaussian wave packet methods for inelastic collisions involving anharmonic oscillators
J. Chem. Phys. 80, 3123 (1984)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
228.
1984

Isaacson Alan D.; Truhlar Donald G.

Vibrational partition functions calculated from limited information
J. Chem. Phys. 80, 2888 (1984)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
229.
1984

Walker Robert B.; Blais Normand C.; Truhlar Donald G.

Dependence of reaction attributes, including differential cross sections and resonance features, on changes in the potential energy surface for the F+D2 reaction
J. Chem. Phys. 80, 246 (1984)
Theoretical and Chemistry Divisions, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
230.
1984

Truhlar Donald G.; Garrett Bruce C.; Blais Normand C.

Two new potential energy surfaces for the F+H2 reaction
J. Chem. Phys. 80, 232 (1984)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota, 55455
231.
1983

Rai Sachchida N.; Truhlar Donald G.

Variational transition state theory calculations for an atom–radical reaction with no saddle point; O+OH
J. Chem. Phys. 79, 6046 (1983)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
232.
1983

Schwenke David W.; Thirumalai Devarajan; Truhlar Donald G.

Accurate, smooth, local, energy‐dependent optical potentials for electron scattering
Phys. Rev. A 28, 3258 (1983)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
233.
1983

Garrett Bruce C.; Truhlar Donald G.

A least‐action variational method for calculating multidimensional tunneling probabilities for chemical reactions
J. Chem. Phys. 79, 4931 (1983)
Chemical Dynamics Corporation, Columbus, Ohio 43220
234.
1983

Skodje Rex T.; Truhlar Donald G.

Small‐curvature adiabatic approximation for reaction‐path reduced‐dimensionality effective Hamiltonian
J. Chem. Phys. 79, 4882 (1983)
Department of Chemistry and Chemical Physics Program, University of Minnesota, Minneapolis, Minnesota 55455
235.
1983

Thirumalai Devarajan; Truhlar Donald G.

Erratum: Energy‐dependent polarization potential, dispersion‐relation absorption potential, and matrix effective potential for electron‐neon scattering at 10–100 eV [Phys. Rec. A ;26, 793 (1982)]
Phys. Rev. A 28, 3140 (1983)
NONE
236.
1983

Staszewska Grazyna; Schwenke David W.; Thirumalai Devarajan; Truhlar Donald G.

Quasifree‐scattering model for the imaginary part of the optical potential for electron scattering
Phys. Rev. A 28, 2740 (1983)
Deparment of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
237.
1983

Lim Carmay; Truhlar Donald G.

The existence of straight‐line paths, invariant vectors, and invariant tensors characterizing nonequilibrium state distributions during chemical reactions
J. Chem. Phys. 79, 3296 (1983)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
238.
1983

Rumble John R.; Truhlar Donald G.; Morrison Michael A.

State‐to‐state differential and integral cross sections for vibrational‐rotational excitation and elastic scattering of electrons by N;2 at 5–50 eV; Calculations using extended‐basis‐set Hartree–Fock wave functions
J. Chem. Phys. 79, 1846 (1983)
Office of Standard Reference Data, National Bureau of Standards, Washington, D.C. 20234
239.
1983

Blais Normand C.; Truhlar Donald G.

Trajectory‐surface‐hopping study of Na(3;p ;2P) +H2 → Na(3;s ;2S)+H2(v′, ;j′, θ)
J. Chem. Phys. 79, 1334 (1983)
Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
240.
1983

Staszewska Grazyna; Schwenke David W.; Truhlar Donald G.

Dispersion‐equation approach to obtaining polarization potentials for quantum‐mechanical electron‐scattering calculations
Phys. Rev. A 28, 169 (1983)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
241.
1983

Mead C. Alden; Truhlar Donald G.

Erratum: On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei [J. Chem. Phys. ;70, 2284 (1979)]
J. Chem. Phys. 78, 6344 (1983)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
242.
1983

Bondi D. K.; Connor J. N. L.; Garrett Bruce C.; Truhlar Donald G.

Test of variational transition state theory with a large‐curvature tunneling approximation against accurate quantal reaction probabilities and rate coefficients for three collinear reactions with large reaction‐path curvature; Cl+HCl, Cl+DCl, and Cl+MuCl
J. Chem. Phys. 78, 5981 (1983)
Department of Chemistry, University of Manchester, Manchester M13 9PL, England
243.
1983

Garrett Bruce C.; Truhlar Donald G.; Wagner Albert F.; Dunning Thom H.

Variational transition state theory and tunneling for a heavy–light–heavy reaction using an ;ab initio potential energy surface. 37Cl+H(D) 35Cl→H(D) ;37Cl+35Cl
J. Chem. Phys. 78, 4400 (1983)
Chemical Dynamics Corporation, Columbus, Ohio 43220
244.
1983

Schwenke David W.; Truhlar Donald G.; Thirumalai Devarajan; Coltrin M. E.

Tests of the quasiclassical trajectory cross‐correlation moment method against accurate quantum dynamics for V–V energy transfer in HF–HF collisions
J. Chem. Phys. 78, 3078 (1983)
Department of Chemistry and Chemical Physics Program, University of Minnesota, Minneapolis, Minnesota 55455
245.
1983

Blais Normand C.; Truhlar Donald G.; Garrett Bruce C.

Improved parametrization of diatomics‐in‐molecules potential energy surface for Na(3;p ;2P)+H2 → Na(3;s ;2S)+H2
J. Chem. Phys. 78, 2956 (1983)
Los Alamos National Laboratory, Los Alamos, New Mexico 87545
246.
1983

Truhlar Donald G.; Kilpatrick Nancy J.; Garrett Bruce C.

Reaction‐path interpolation models for variational transition state theory
J. Chem. Phys. 78, 2438 (1983)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
247.
1983

Blais Normand C.; Truhlar Donald G.

Third body efficiencies for collision‐induced dissociation of diatomics. Rate coefficients for H+H;2→3H
J. Chem. Phys. 78, 2388 (1983)
Los Alamos National Laboratory, University of California, Los Alamos, New Mexico 87545
248.
1983

Blais Normand C.; Truhlar Donald G.; Garrett Bruce C.

Quasiclassical trajectory (and variational transition state theory) study of the rates and temperature‐dependent activation energies of the reactions Mu+H;2 (completely thermal) and H, D, and Mu+H2 (v=0, j=2)
J. Chem. Phys. 78, 2363 (1983)
Los Alamos National Laboratory, Los Alamos, New Mexico 87545
249.
1983

Thompson Donald L.; Blais Normand C.; Truhlar Donald G.

Rotational energy transfer in collisions of internally excited molecules. Effect of initial conditions and potential energy surface
J. Chem. Phys. 78, 1335 (1983)
Los Alamos National Laboratory, Los Alamos, New Mexico 87545
250.
1983

Abusalbi Najib; Eades Robert A.; Nam Tonny; Thirumalai Devarajan; Dixon David A.; Truhlar Donald G.; Dupuis Michel

Electron scattering by methane: Elastic scattering and rotational excitation cross sections calculated with ab initio interaction potentials
J. Chem. Phys. 78, 1213 (1983)
Department of Chemistry and Chemical Physics Program, University of Minnesota, Minneapolis, Minnesota 55455
251.
1983

Clary D. C.; Garrett Bruce C.; Truhlar Donald G.

Comparison of variational transition state theory and quantum sudden calculations of three‐dimensional rate coefficients for the reactions D(H)+BrH → DBr(HBr)+H
J. Chem. Phys. 78, 777 (1983)
Department of Chemistry, University of Manchester Institute of Science and Technology, Manchester M60 1QD, United Kingdom
252.
1983

Thirumalai Devarajan; Truhlar Donald G.

Tests of the semiclassical polarization approximation for electron scattering by helium and neon
Phys. Rev. A 27, 158 (1983)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
253.
1983

Schwenke David W.; Staszewska Grazyna; Truhlar Donald G.

Effective exchange potentials for electronically inelastic scattering
J. Chem. Phys. 78, 275 (1983)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
254.
1982

Mead C. Alden; Truhlar Donald G.

Conditions for the definition of a strictly diabatic electronic basis for molecular systems
J. Chem. Phys. 77, 6090 (1982)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
255.
1982

Skodje Rex T.; Truhlar Donald G.; Garrett Bruce C.

Vibrationally adiabatic models for reactive tunneling
J. Chem. Phys. 77, 5955 (1982)
Chemical Physics Program and Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
256.
1982

Thompson Todd C.; Truhlar Donald G.

Erratum: Stabilization calculations of resonance energies for chemical reactions [J. Chem. Phys. ;76, 1790 (1982)]
J. Chem. Phys. 77, 3777 (1982)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
257.
1982

Truhlar Donald G.; Isaacson Alan D.

Statistical‐diabatic model for state‐selected reaction rates. Theory and application of vibrational‐mode correlation analysis to OH(;nOH)+H2(nHH)→H;2O+H
J. Chem. Phys. 77, 3516 (1982)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
258.
1982

Thompson Todd C.; Truhlar Donald G.

Optimization of vibrational coordinates, with an application to the water molecule
J. Chem. Phys. 77, 3031 (1982)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
259.
1982

Truhlar Donald G.; Blais Normand C.

Test of the linear sum rule for vibrational energy transfer by trajectory calculations
J. Chem. Phys. 77, 2430 (1982)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
260.
1982

Thirumalai Devarajan; Truhlar Donald G.

Energy‐dependent polarization potential, dispersion‐relation absorption potential, and matrix effective potential for electron‐neon scattering at 10–100 eV
Phys. Rev. A 26, 793 (1982)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
261.
1982

Truhlar Donald G.; Duff James W.; Blais Normand C.; Tully John C.; Garrett Bruce C.

The quenching of Na(3 ;2P) by H2; Interactions and dynamics
J. Chem. Phys. 77, 764 (1982)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
262.
1982

Blais Normand C.; Truhlar Donald G.

High‐energy collision‐induced dissociation of H2 by H
Astrophys. J. Lett. 258, L79 (1982)
Los Alamos National Laboratory
263.
1982

Thirumalai Devarajan; Truhlar Donald G.

Application of the matrix‐effective‐potential formalism to electron‐neon scattering at 150–700‐eV impact energy and comparison to optical‐potential calculations
Phys. Rev. A 25, 3058 (1982)
Department of Chemistry and Chemical Physics Program, University of Minnesota, Minneapolis, Minnesota 55455
264.
1982

Valone Steven M.; Truhlar Donald G.; Thirumialai Devarajan

Localized second‐order optical potential for electron scattering in terms of imaginary‐frequency susceptibilities
Phys. Rev. A 25, 3003 (1982)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
265.
1982

Thirumalai Devarajan; Truhlar Donald G.; Brandt Maynard A.; Eades Robert A.; Dixon David A.

Polarization and absorption effects in electron‐helium scattering at 30–400 eV
Phys. Rev. A 25, 2946 (1982)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
266.
1982

Gray Joni C.; Truhlar Donald G.

Wigner distribution trajectory method for collision induced dissociation
J. Chem. Phys. 76, 5350 (1982)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
267.
1982

Thirumalai Devarajan; Truhlar Donald G.

Rapid convergence of V–;V energy transfer calculated using adiabatic basis functions. I. An accurate two‐state model for low‐energy resonant ;V–;V energy transfer. II.
J. Chem. Phys. 76, 5287 (1982)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
268.
1982

Bondi D. K.; Clary D. C.; Connor J. N. L.; Garrett Bruce C.; Truhlar Donald G.

Kinetic isotope effects in the Mu+H2 and Mu+D2 reactions: Accurate quantum calculations for the collinear reactions and variational transition state theory predictions for one and three dimensions
J. Chem. Phys. 76, 4986 (1982)
Department of Chemistry, University of Manchester, Manchester M13 9PL, England
269.
1982

Blais Normand C.; Truhlar Donald G.

Quasiclassical trajectory calculation of the state‐specified differential cross sections and opacity functions for F+H;2 → HF(;v′)+H
J. Chem. Phys. 76, 4490 (1982)
Los Alamos National Laboratory, Los Alamos, New Mexico 87545
270.
1982

Blais Normand C.; Truhlar Donald G.; Garrett Bruce C.

Temperature dependence of the activation energy: D+H2
J. Chem. Phys. 76, 2768 (1982)
University of California, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
271.
1982

Garrett Bruce C.; Truhlar Donald G.; Magnuson Alan W.

New semiempirical method of modeling potential energy surfaces for generalized TST and application to the kinetic isotope effects in the Cl–H–H system
J. Chem. Phys. 76, 2321 (1982)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
272.
1982

Garrett Bruce C.; Truhlar Donald G.

Canonical unified statistical model. Classical mechanical theory and applications to collinear reactions
J. Chem. Phys. 76, 1853 (1982)
Chemical Dynamics Corporation, Columbus, Ohio 43220
273.
1982

Thompson Todd C.; Truhlar Donald G.

Stabilization calculations of resonance energies for chemical reactions
J. Chem. Phys. 76, 1790 (1982)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
274.
1982

Isaacson Alan D.; Truhlar Donald G.

Polyatomic canonical variational theory for chemical reaction rates. Separable‐mode formalism with application to OH+H;2→H;2O+H
J. Chem. Phys. 76, 1380 (1982)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
275.
1982

Thirumalai Devarajan; Truhlar Donald G.

Full‐response pseudochannels; A new method for converging coupled‐channels scattering calculations. Theory and examples
J. Chem. Phys. 76, 385 (1982)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
276.
1981

Thirumalai Devarajan; Truhlar Donald G.

Improved calculation of the cross section for excitation of the asymmetric stretch of CO2 by electron impact
J. Chem. Phys. 75, 5207 (1981)
Department of Chemistry and Chemical Physics Program, University of Minnesota, Minneapolis, Minnesota 55455
277.
1981

Garrett Bruce C.; Truhlar Donald G.; Melius Carl F.

Quenching of the resonance state of potassium by muonium
Phys. Rev. A 24, 2853 (1981)
Chemical Dynamics Corporation, 1550 West Henderson Road, Suite N‐140, Columbus, Ohio 43220;
278.
1981

Isaacson Alan D.; Truhlar Donald G.

The accuracy of the Pitzer–Gwinn method for partition functions of anharmonic vibrational modes
J. Chem. Phys. 75, 4090 (1981)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
279.
1981

Isaacson Alan D.; Truhlar Donald G.; Scanlon Kerin; Overend John

Tests of approximation schemes for vibrational energy levels and partition functions for triatomics: H2O and SO2
J. Chem. Phys. 75, 3017 (1981)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
280.
1981

Thirumalai Devarajan; Onda Kunizo; Truhlar Donald G.

Electron scattering by CO2: Elastic scattering, rotational excitation, and excitation of the asymmetric stretch at 10 eV impact energy
J. Chem. Phys. 74, 6792 (1981)
Department of Chemistry and Chemical Physics Program, University of Minnesota, Minneapolis, Minnesota 55455
281.
1981

Blais Normand C.; Truhlar Donald G.

Monte Carlo trajectory calculations of the energy of activation for collision‐induced dissociation of H;2 by Ar as a function of rotational energy
J. Chem. Phys. 74, 6709 (1981)
Los Alamos National Laboratory, University of California, Los Alamos, New Mexico 87545
282.
1981

Truhlar Donald G.; Onda Kunizo

Numerical evaluation of matrix elements over eigenfunctionsof one‐dimensional vibrational problems
Phys. Rev. A 23, 973 (1981)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
283.
1981

Garrett Bruce C.; Truhlar Donald G.; Magnuson Alan W.

Variational transition state theory and vibrationally adiabatic transmission coefficients for kinetic isotope effects in the Cl–H–H reaction system
J. Chem. Phys. 74, 1029 (1981)
Chemical Dynamics Laboratory, Kolthoff and Smith Halls, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
284.
1981

Thirumalai Devarajan; Onda Kunizo; Truhlar Donald G.

Elastic scattering and rotational excitation of a polyatomic molecule by electron impact: Acetylene
J. Chem. Phys. 74, 526 (1981)
Chemistry Department and Chemical Physics Program, University of Minnesota, Minneapolis, Minnesota 55455
285.
1981

Garrett Bruce C.; Redmon Michael J.; Truhlar Donald G.; Melius Carl F.

Abinitio treatment of electronically inelastic K+H collisions using a direct integration method for the solution of the coupled‐channel scattering equations in electronically adiabatic representations
J. Chem. Phys. 74, 412 (1981)
Chemical Physics Section, Battelle Columbus Laboratories, Columbus, Ohio 43201
286.
1980

Gray Joni C.; Fraser Gerald A.; Truhlar Donald G.; Kulander Kenneth C.

Quasiclassical trajectory calculations and quantal wave packet calculations for vibrational energy transfer at energies above the dissociation threshold
J. Chem. Phys. 73, 5726 (1980)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
287.
1980

Rumble John R.; Truhlar Donald G.

Erratum: Investigation of the assumptions of the multiple‐scattering method for electron–molecule scattering cross sections [J. Chem. Phys. ;72, 3206 (1980)]
J. Chem. Phys. 73, 3022 (1980)
Joint Institute for Laboratory Astrophysics, University of Colorado and National Bureau of Standards, Boulder, Colorado 80309
288.
1980

Onda Kunizo; Truhlar Donald G.

Quantum mechanical study of elastic scattering and rotational excitation of CO by electrons
J. Chem. Phys. 73, 2688 (1980)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
289.
1980

Garrett Bruce C.; Truhlar Donald G.; Grev Roger S.; Magnuson Alan W.; Connor J. N. L.

Variational transition state theory, vibrationally adiabatic transmission coefficients, and the unified statistical model tested against accurate quantal rate constants for collinear F+H2, H+F2, and isotopic analogs
J. Chem. Phys. 73, 1721 (1980)
Chemical Dynamics Laboratory, Kolthoff and Smith Halls, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
290.
1980

Onda Kunizo; Truhlar Donald G.

New approaches to the quantum‐mechanical treatment of charge polarization in intermediate‐energy electron scattering
Phys. Rev. A 22, 86 (1980)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
291.
1980

Garrett Bruce C.; Truhlar Donald G.; Grev Roger S.; Walker Robert B.

Comparison of variational transition state theory and the unified statistical model with vibrationally adiabatic transmission coefficients to accurate collinear rate constants for T+HD→TH+D
J. Chem. Phys. 73, 235 (1980)
Chemical Dynamics Laboratory, Kolthoff and Smith Halls, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
292.
1980

Onda Kunizo; Truhlar Donald G.

State‐to‐state cross sections for elastic and inelastic electron scattering by N;2 at 20–35 eV, including resonant enhancement of vibrational excitation
J. Chem. Phys. 72, 5249 (1980)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
293.
1980

Rumble John R.; Truhlar Donald G.

Comparison of local exchange potentials for electron–N;2 scattering
J. Chem. Phys. 72, 5223 (1980)
JILA, University of Colorado, Boulder, Colorado 80309
294.
1980

Garrett Bruce C.; Truhlar Donald G.

Generalized transition state theory calculations for the reactions D+H2 and H+D2 using an accurate potential energy surface: Explanation of the kinetic isotope effect
J. Chem. Phys. 72, 3460 (1980)
Chemical Dynamics Laboratory, Kolthoff and Smith Halls, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
295.
1980

Rumble John R.; Truhlar Donald G.

Errata and addenda: Low‐energy electron–molecule scattering; Comparison of coupled channel treatments of ;e-;N2 scattering at 13.6 eV using various approximations to the static and exchange potentials and an approximate polarization potential [J. Chem. Phys. ;70, 4102 (1979)]
J. Chem. Phys. 72, 3441 (1980)
Joint Institute for Laboratory Astrophysics, University of Colorado and National Bureau of Standards, Boulder, Colorado 80309
296.
1980

Rumble John R.; Truhlar Donald G.

Investigation of the assumptions of the multiple‐scattering method for electron–molecule scattering cross sections
J. Chem. Phys. 72, 3206 (1980)
Joint Institute for Laboratory Astrophysics, University of Colorado and National Bureau of Standards, Boulder, Colorado 80309
297.
1980

Onda Kunizo; Truhlar Donald G.

Comparison of local‐exchange approximations for intermediate‐energy electron–molecule differential cross sections
J. Chem. Phys. 72, 1415 (1980)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
298.
1979

Onda Kunizo; Truhlar Donald G.

State‐to‐state cross sections for electron impact on N;2. Close coupling and polarized Born calculations for rotational and vibrational excitation and pure elastic scattering at nonresonant energies
J. Chem. Phys. 71, 5107 (1979)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
299.
1979

Onda Kunizo; Truhlar Donald G.

Electron–molecule scattering at intermediate energy. Centrifugal‐dominant channel decoupling and the INDOX polarized SCF model applied to N;2 at 50 eV
J. Chem. Phys. 71, 5097 (1979)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
300.
1979

Duff James W.; Blais Normand C.; Truhlar Donald G.

Monte Carlo trajectory study of Ar+H2 collisions: Thermally averaged vibrational transition rates at 4500 °K
J. Chem. Phys. 71, 4304 (1979)
University of California, Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87545
301.
1979

Eades Robert A.; Truhlar Donald G.; Dixon David A.

Abinitio self‐consistent‐field polarizabilities and electron‐molecule adiabatic polarization potentials. III. N;2
Phys. Rev. A 20, 867 (1979)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
302.
1979

Truhlar Donald G.; Horowitz Charles J.

Erratum: Functional representation of Liu and Siegbahn’s accurate ;abinitio potential energy calculations for H+H2
J. Chem. Phys. 71, 1514 (1979)
Chemical Dynamics Laboratory, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
303.
1979

Green Sheldon; Truhlar Donald G.

Rotational excitation of hydrogen molecules by collisions with hydrogen atoms
Astrophys. J. Lett. 231, L101 (1979)
NASA Institute for Space Studies, New York
304.
1979

Gray Joni C.; Garrett Bruce C.; Truhlar Donald G.

Detailed balance in quasiclassical trajectory calculations of thermal rate constants for chemical reactions
J. Chem. Phys. 70, 5921 (1979)
Chemical Dynamics Laboratory, Kolthoff and Smith Halls of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
305.
1979

Rumble John R.; Truhlar Donald G.

Low‐energy electron–molecule scattering; Comparison of coupled channel treatments of ;e-;N2 scattering at 13.6 eV using various approximations to the static and exchange potentials and an approximate polarization potential
J. Chem. Phys. 70, 4101 (1979)
Joint Institute for Laboratory Astrophysics, University of Colorado and National Bureau of Standards, Boulder, Colorado 80309
306.
1979

Blais Normand C.; Truhlar Donald G.

Monte Carlo trajectory study of Ar+H2: Vibrational selectivity of dissociative collisions at 4500°K and the characteristics of dissociation under equilibrium conditions
J. Chem. Phys. 70, 2962 (1979)
University of California, Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87545
307.
1979

Mead C. Alden; Truhlar Donald G.

On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei
J. Chem. Phys. 70, 2284 (1979)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
308.
1979

Baybutt Paul; Kahn Luis R.; Bobrowicza) Frank W.; Truhlar Donald G.

Erratum: Generalized valence‐bond investigation of the reaction H+Br;2→HBr+Br
J. Chem. Phys. 70, 2050 (1979)
Battelle Columbus Laboratories, Columbus, Ohio 43201
309.
1979

Onda Kunizo; Truhlar Donald G.

SCF treatment of charge polarization effects in intermediate‐energy electron scattering calculations with applications to N;2
J. Chem. Phys. 70, 1681 (1979)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
310.
1979

Garrett Bruce C.; Truhlar Donald G.

Criterion of minimum state density in the transition state theory of bimolecular reactions
J. Chem. Phys. 70, 1593 (1979)
Chemical Dynamics Laboratory, Department of Chemistry, University of Minnesota, Minnesota 55455
311.
1978

Truhlar Donald G.; Van-Catledge F. A.

Adiabatic polarization potentials for electron scattering by N2 and CO
J. Chem. Phys. 69, 3575 (1978)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
312.
1978

Truhlar Donald G.; Van-Catledge Frederic A.

Erratum: Tests of INDO/1s and INDOXI/1s methods for the calculation of the static potential for electron scattering by CO
J. Chem. Phys. 69, 2942 (1978)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
313.
1978

Truhlar Donald G.; Van-Catledge F. A.

Erratum: Test of approximate methods for the calculation of the static potential for electron scattering by CO
J. Chem. Phys. 69, 2942 (1978)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
314.
1978

Truhlar Donald G.; Van-Catledge F. A.; Dunning Thom. H.

Erratum: Abinitio and semiempirical calculations of the static potential for electron scattering of the nitrogen molecule
J. Chem. Phys. 69, 2941 (1978)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
315.
1978

Onda Kunizo; Truhlar Donald G.

Model potentials for electron scattering: Converged close coupling calculations for the differential cross section for e-;N2 at 30–50 eV
J. Chem. Phys. 69, 1361 (1978)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455 and Jet Propulsion Laboratory, California Institute of Technology, Pasadena, California 91103
316.
1978

Blais Normand C.; Truhlar Donald G.

Abinitio calculation of the vibrational energy transfer rate of H2 in Ar using Monte Carlo classical trajectories and the forced quantum oscillator model
J. Chem. Phys. 69, 846 (1978)
Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87545
317.
1978

Gray Joni C.; Truhlar Donald G.; Clemens Laura; Duff James W.; Chapman Frank M.; Morrell Glenn O.; Hayes Edward F.

Quasiclassical trajectory calculations compared to quantum mechanical reaction probabilities, rate constants, and activation energies for two different potential surfaces for the collinear reaction H2+I→H+HI, including dependence on initial vibrational state
J. Chem. Phys. 69, 240 (1978)
Chemical Dynamics Laboratory, Kolthoff and Smith Halls of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
318.
1978

Baybutt Paul; Bobrowicz Frank W.; Kahn Luis R.; Truhlar Donald G.

Generalized valence‐bond investigation of the reaction H+Br;2 →HBr+Br
J. Chem. Phys. 68, 4809 (1978)
Battelle Columbus Laboratories, Columbus, Ohio 43201
319.
1978

Truhlar Donald G.; Horowitz Charles J.

Functional representation of Liu and Siegbahn’s accurate ;abinitio potential energy calculations for H+H2
J. Chem. Phys. 68, 2466 (1978)
Chemical Dynamics Laboratory, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
320.
1978

Truhlar Donald G.; Mullaney Nancy Ann

Semiclassical exchange approximation for inelastic electron scattering
J. Chem. Phys. 68, 1574 (1978)
Department of Chemistry and Chemical Physics Program, University of Minnesota, Minneapolis, Minnesota 55455
321.
1977

Blais Normand C.; Truhlar Donald G.

Monte Carlo trajectories: Alignment of HBr rotational angular momentum as a function of scattering angle for the reaction H+Br2→HBr+Br
J. Chem. Phys. 67, 1540 (1977)
University of California, Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87545
322.
1977

Truhlar Donald G.; Blais Normand C.

Legendre moment method for calculating differential scattering cross sections from classical trajectories with Monte Carlo initial conditions
J. Chem. Phys. 67, 1532 (1977)
Chemical Dynamics Laboratory, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
323.
1977

Blais Normand C.; Truhlar Donald G.

Monte Carlo trajectory study of Ar+H2 collisions. II. Vibrational and rotational enhancement of cross sections for dissociation
J. Chem. Phys. 66, 772 (1977)
University of California, Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87545
324.
1977

Truhlar Donald G.; Brandt Maynard A.; Srivastava Santosh K.; Trajmar S.; Chutjian A.

Quantum mechanical and crossed beam study of vibrational excitation of N2 by electron impact at 30–75 eV
J. Chem. Phys. 66, 655 (1977)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
325.
1976

Truhlar Donald G.; Van-Catledge Frederic A.

Tests of INDO/1s and INDOXI/1s methods for the calculation of the static potential for electron scattering by CO
J. Chem. Phys. 65, 5536 (1976)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
326.
1976

Blais Normand C.; Truhlar Donald G.

Monte Carlo trajectory study of Ar+H2 collisions. I. Potential energy surface and cross sections for dissociation, recombination, and inelastic scattering
J. Chem. Phys. 65, 5335 (1976)
University of California, Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87544
327.
1976

Kahn Luis R.; Baybutt Paul; Truhlar Donald G.

Abinitio effective core potentials: Reduction of all‐electron molecular structure calculations to calculations involving only valence electrons
J. Chem. Phys. 65, 3826 (1976)
Battelle Columbus Laboratories, Metal Science Section, Columbus, Ohio 43201
328.
1976

Blais Normand C.; Truhlar Donald G.

Erratum: Monte Carlo trajectories: The reaction H+Br2→HBr+Br
J. Chem. Phys. 65, 3803 (1976)
University of California, Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87545
329.
1976

Truhlar Donald G.; Brandt Maynard A.

Close‐coupling calculations of differential cross sections for elastic scattering and rotational excitation of hydrogen molecules by electrons at 10 and 40 eV
J. Chem. Phys. 65, 3092 (1976)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
330.
1976

Truhlar Donald G.; Brandt Maynard A.; Chutjian A.; Srivastava Santosh K.; Trajmar S.

Electron scattering by N2 at 5 and 10 eV: Rotational–vibrational close‐coupling calculations and crossed beam studies of vibrational excitation
J. Chem. Phys. 65, 2962 (1976)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
331.
1976

Truhlar Donald G.

Interpretation of ortho–para hydrogen conversion
J. Chem. Phys. 65, 1008 (1976)
Joint Institute for Laboratory Astrophysics, University of Colorado and National Bureau of Standards, Boulder, Colorado 80309
332.
1976

Riley Merle E.; Truhlar Donald G.

Effects of the Pauli principle on electron scattering by open‐shell targets
J. Chem. Phys. 65, 792 (1976)
Sandia Laboratories, Albuquerque, New Mexico 87115
333.
1976

Brandt Maynard A.; Truhlar Donald G.; Van-Catledge F. A.

Electron scattering by nitrogen molecules: Theory and application to elastic scattering and rotational excitation at 30–75 eV
J. Chem. Phys. 64, 4957 (1976)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
334.
1976

Truhlar Donald G.; Poling Ruth E.; Brandt Maynard A.

Infinite‐order sudden approximation for rotational excitation of hydrogen molecules by electrons in the energy range 10–40 eV
J. Chem. Phys. 64, 826 (1976)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
335.
1976

Truhlar Donald G.; Tarara William Daniel

Application of the finite‐difference boundary value method to the calculation of Born–Oppenheimer vibrational eigenenergies for the double‐minimum ;E,F1Σ;+g state of the hydrogen molecule
J. Chem. Phys. 64, 237 (1976)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
336.
1975

Duff James W.; Truhlar Donald G.

Use of semiclassical collision theory to compare analytic fits to the interaction potential for vibrational excitation of H2 by He
J. Chem. Phys. 63, 4418 (1975)
Chemical Dynamics Laboratory, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
337.
1975

Riley Merle E.; Truhlar Donald G.

Approximations for the exchange potential in electron scattering
J. Chem. Phys. 63, 2182 (1975)
Sandia Laboratories, Albuquerque, New Mexico 87115
338.
1975

Brandt Maynard A.; Truhlar Donald G.

Abinitio cross sections for excitation of the 2p state of hydrogen by electron impact at intermediate energies
Phys. Rev. A 11, 1340 (1975)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
339.
1975

Duff James W.; Truhlar Donald G.

Effect of curvature of the reaction path on dynamic effects in endothermic chemical reactions and product energies in exothermic reactions
J. Chem. Phys. 62, 2477 (1975)
Chemical Dynamics Laboratory, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
340.
1974

Chutjian Ara; Truhlar Donald G.; Williams Walter; Trajmar Sandor

Vibrational Excitation in CO by Electron Impact in the Energy Range 10-90 eV
Phys. Rev. Lett. 33, 1524 (1974)
341.
1974

Blais Normand C.; Truhlar Donald G.

Monte Carlo trajectories: The reaction H + Br;2 → HBr + Br
J. Chem. Phys. 61, 4186 (1974)
University of California, Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87544
342.
1974

Truhlar Donald G.; Cartwright David C.

Hartree-Fock generalized oscillator strengths for electron impact excitation of the 2 ;¹P state of helium
Phys. Rev. A 10, 1908 (1974)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
343.
1974

Truhlar Donald G.

Erratum: Multiple potential energy surfaces for reactions of species in degenerate electronic states
J. Chem. Phys. 61, 440 (1974)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
344.
1974

Abdallah Joseph; Truhlar Donald G.

Use of contracted basis functions in algebraic variational scattering calculations
J. Chem. Phys. 61, 30 (1974)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
345.
1974

Abdallah Joseph; Truhlar Donald G.

Application of the variational least squares method to inelastic scattering
J. Chem. Phys. 60, 4670 (1974)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
346.
1974

Brandt Maynard A.; Truhlar Donald G.

Use of consistent phase conventions in calculating angular distributions of scattering cross sections and application to electron-hydrogen-atom inelastic scattering
Phys. Rev. A 9, 1188 (1974)
Chemical Physics Program, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
347.
1974

Truhlar Donald G.; Abdallah Joseph

New methods for calculating scattering cross sections for rearrangement collisions
Phys. Rev. A 9, 297 (1974)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
348.
1973

Truhlar Donald G.; Trajmar Sandor; Williams Walter; Ormonde Stephan; Torres Barbara

Quantum-Mechanical and Experimental Study of the Excitation of the 2 ;¹P State of He by Electron Impact at 29-40 eV
Phys. Rev. A 8, 2475 (1973)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
349.
1973

Truhlar Donald G.; Van-Catledge F. A.

Tests of approximate methods for the calculation of the static potential for electron scattering by CO
J. Chem. Phys. 59, 3207 (1973)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
350.
1973

Truhlar Donald G.; Kuppermann Aron; Adams John T.

Exact quantum mechanical reaction probabilities and rate constants for the isotopic collinear H+;H2 reactions
J. Chem. Phys. 59, 395 (1973)
Arthur A. Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91109
351.
1973

Truhlar Donald G.

Electron Scattering with and without Vibrational Excitation. VIII. Comment on a Theory of Small-Energy-Transfer Collisions Dominated by Long-Range Forces
Phys. Rev. A 7, 2217 (1973)
Chemical Dynamics Laboratory, University of Minnesota, Minneapolis, Minnesota 55455
352.
1973

Truhlar Donald G.

Semiclassical treatment of rainbow maxima in differential cross sections for inelastic scattering
J. Chem. Phys. 58, 3109 (1973)
Chemical Dynamics Laboratory, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
353.
1973

Blais Normand C.; Truhlar Donald G.

Monte Carlo trajectories: Dynamics of the reaction F+D;2 on a semiempirical valence‐bond potential energy surface
J. Chem. Phys. 58, 1090 (1973)
University of California, Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87544
354.
1972

Chutjian Ara; Truhlar Donald G.; Williams Walter; Trajmar Sandor

Vibrational Excitation in CO by Electron Impact in the Energy Range 10-90 eV
Phys. Rev. Lett. 29, 1580 (1972)
Jet Propulsion Laboratory, California Institute of Technology, Pasadena, California 91103
355.
1972

Truhlar Donald G.; Van-Catledge F. A.; Dunning Thom H.

Ab Initio and Semiempirical Calculations of the Static Potential for Electron Scattering off the Nitrogen Molecule
J. Chem. Phys. 57, 4788 (1972)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
356.
1972

Truhlar Donald G.; Olson Peter C.; Parr Christopher A.

Computed Bond Energies and Vibrational Frequencies for ClHCl, BrHBr, and IHI, Including Isotope Effects and Anharmonicity
J. Chem. Phys. 57, 4479 (1972)
Chemical Dynamics Laboratory, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
357.
1972

Truhlar Donald G.; Williams Walter; Trajmar Sandor

Electron Scattering by Molecules with and without Vibrational Excitation. VI. Elastic Scattering by CO at 6–80 eV
J. Chem. Phys. 57, 4307 (1972)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
358.
1972

Wagner Albert F.; Truhlar Donald G.

Comment on Enhancement of the Reaction Cross Section of He+;H2^+;→ ;HeH^+;+;H by Vibrational Excitation of H2^+; and the Treatment of Nuclear Spin by the Statistical Phase‐Space Theory
J. Chem. Phys. 57, 4063 (1972)
Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
359.
1972

Truhlar Donald G.

Electron Scattering by Molecules with and without Vibrational Excitation. V. Elastic Scattering and Nonresonant Vibrational Excitation of N2 at 30–83 eV
J. Chem. Phys. 57, 3260 (1972)
Chemical Dynamics Laboratory, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
360.
1972

Truhlar Donald G.; Trajmar Sandor; Williams Walter

Electron Scattering by Molecules with and without Vibrational Excitation. IV. Elastic Scattering and Excitation of the First Vibrational Level for N2 and CO at 20 eV
J. Chem. Phys. 57, 3250 (1972)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
361.
1972

Truhlar Donald G.; Smith Richard L.

Application of the Quasiminimum Principle to Calculations on Electron Scattering by Atomic Hydrogen
Phys. Rev. A 6, 233 (1972)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
362.
1972

Truhlar Donald G.

Multiple Potential Energy Surfaces for Reactions of Species in Degenerate Electronic States
J. Chem. Phys. 56, 3189 (1972)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
363.
1972

Truhlar Donald G.; Kuppermann Aron

Exact and Approximate Quantum Mechanical Reaction Probabilities and Rate Constants for the Collinear H + H;2 Reaction
J. Chem. Phys. 56, 2232 (1972)
A. A. Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91109
364.
1972

Truhlar Donald G.

Enhancement of the Reaction Cross Section of He+H;2+;→HeH;+;+H by Vibrational Excitation of H;2+; According to the Statistical Phase‐Space Theory
J. Chem. Phys. 56, 1481 (1972)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
365.
1972

Rice James K.; Truhlar Donald G.; Cartwright David C.; Trajmar Sandor

Effect of Charge Polarization on Inelastic Scattering: Differential and Integral Cross Sections for Excitation of the 2¹S State of Helium by Electron Impact
Phys. Rev. A 5, 762 (1972)
Sandia Laboratories, Albuquerque, New Mexico 87115
366.
1971

Truhlar Donald G.

Forcing Conservation of Particle Flux in Perturbation-Theory Calculations of Inelastic Scattering
Phys. Rev. A 4, 1886 (1971)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
367.
1971

Truhlar D. G.; Rice J. K.

Erratum: Electron Scattering by H2 with and without Vibrational Excitation. I. Quantum‐Mechanical Theory
J. Chem. Phys. 55, 2005 (1971)
A. A. Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91109
368.
1971

Trajmar S.; Truhlar D. G.; Rice J. K.

Erratum: Electron Scattering by H2 with and without Vibrational Excitation. II. Experimental and Theoretical Study of Elastic Scattering
J. Chem. Phys. 55, 2004 (1971)
Jet Propulsion Laboratory and A. A. Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91103 and 91109
369.
1971

Truhlar Donald G.

Application of the Statistical Phase‐Space Theory to the Reaction K+HCl→KCl+H and to Inelastic Scattering
J. Chem. Phys. 54, 2635 (1971)
A. A. Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91109
370.
1970

Truhlar Donald G.

Adiabatic Theory of Chemical Reactions
J. Chem. Phys. 53, 2041 (1970)
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
371.
1970

Trajmar S.; Truhlar D. G.; Rice J. K.; Kuppermann A.

Electron Scattering by H2 with and without Vibrational Excitation. III. Experimental and Theoretical Study of Inelastic Scattering
J. Chem. Phys. 52, 4516 (1970)
California Institute of Technology, Pasadena, California 91103
372.
1970

Trajmar S.; Truhlar D. G.; Rice J. K.

Electron Scattering by H2 with and without Vibrational Excitation. II. Experimental and Theoretical Study of Elastic Scattering
J. Chem. Phys. 52, 4502 (1970)
California Institute of Technology, Pasadena, California 91103
373.
1970

Truhlar D. G.; Rice J. K.

Electron Scattering by H2 with and without Vibrational Excitation. I. Quantum‐Mechanical Theory
J. Chem. Phys. 52, 4480 (1970)
A. A. Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91109
374.
1970

Truhlar Donald G.; Kuppermann Aron

Quantum Mechanics of the H+H;2 Reaction; Exact Scattering Probabilities for Collinear Collisions
J. Chem. Phys. 52, 3841 (1970)
Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91109
375.
1970

Truhlar Donald G.; Rice James K.; Kuppermann Aron; Trajmar S.; Cartwright D. C.

Differential and Integral Cross Sections for Excitation of the 2¹P State of Helium by Electron Impact
Phys. Rev. A 1, 778 (1970)
Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, 1201 East California Boulevard, Pasadena, California 91109
376.
1969

Truhlar Donald G.

Statistical Phase‐Space Theory of the Reaction C;+; + D;2 Including Threshold Behavior
J. Chem. Phys. 51, 4617 (1969)
A. A. Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91109

Co-authors

Co-publications
45

Garrett, Bruce C.
13

Jasper, Ahren W.
12

Kouri, Donald J.
10

Mead, C
10

Hack, Michael D.
9

Topaler, Maria S.
8

Valero, Rosendo
8

Cramer, Christopher J.
7

Fast, Patton L.
7

Li, Jiabo
7

Truong, Thanh N.
7

Zhao, Yan
6

Chakraborty, Arindam
5

Schultz, Nathan E.
5

Piecuch, Piotr