Detailed balance in quasiclassical trajectory calculations of thermal rate constants for chemical reactions

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

doi:10.1063/1.437394

Detailed balance in quasiclassical trajectory calculations of thermal rate constants for chemical reactions

The Journal of Chemical Physics ◽

10.1063/1.437394 ◽

1979 ◽

Vol 70 (12) ◽

pp. 5921-5922 ◽

Cited By ~ 12

Author(s):

Joni C. Gray ◽

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Chemical Reactions ◽

Rate Constants ◽

Detailed Balance ◽

Trajectory Calculations ◽

Thermal Rate Constants

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A combined quantum‐classical dynamics method for calculating thermal rate constants of chemical reactions in solution

The Journal of Chemical Physics ◽

10.1063/1.462316 ◽

1992 ◽

Vol 96 (11) ◽

pp. 8136-8142 ◽

Cited By ~ 17

Author(s):

Thanh N. Truong ◽

J. Andrew McCammon ◽

Donald J. Kouri ◽

David K. Hoffman

Keyword(s):

Chemical Reactions ◽

Rate Constants ◽

Classical Dynamics ◽

Thermal Rate Constants ◽

Dynamics Method

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Energy Disposal and Thermal Rate Constants for the OH + HBr and OH + DBr Reactions: Quasiclassical Trajectory Calculations on an Accurate Potential Energy Surface

The Journal of Physical Chemistry A ◽

10.1021/jp509430p ◽

2014 ◽

Vol 118 (51) ◽

pp. 12080-12088 ◽

Cited By ~ 13

Author(s):

Antonio G. S. de Oliveira-Filho ◽

Fernando R. Ornellas ◽

Joel M. Bowman

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Trajectory Calculations ◽

Thermal Rate Constants

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On the Accuracy of an Analytical Potential Energy Surface for the CH4+ Cl Reaction and the Quasi-Classical Trajectory Calculations for Thermal Rate Constants

The Journal of Physical Chemistry A ◽

10.1021/jp053481n ◽

2005 ◽

Vol 109 (36) ◽

pp. 8071-8073 ◽

Cited By ~ 10

Author(s):

Cipriano Rangel ◽

Joaquín Espinosa-García ◽

José C. Corchado

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Classical Trajectory ◽

Trajectory Calculations ◽

Thermal Rate Constants ◽

Analytical Potential

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Accuracy of trajectory calculations and transition state theory for thermal rate constants of atom transfer reactions

The Journal of Physical Chemistry ◽

10.1021/j100464a025 ◽

1979 ◽

Vol 83 (1) ◽

pp. 188-199 ◽

Cited By ~ 72

Author(s):

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Transfer Reactions ◽

Atom Transfer ◽

Trajectory Calculations ◽

Thermal Rate Constants ◽

Atom Transfer Reactions

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Theoretical calculations of the thermal rate constants for the gas-phase chemical reactions hydrogen atom + ammonia .dblarw. hydrogen + amidogen and deuterium atom + ammonia-d3 .dblarw. deuterium + amidogen-d2

The Journal of Physical Chemistry ◽

10.1021/j100381a029 ◽

1990 ◽

Vol 94 (18) ◽

pp. 7096-7106 ◽

Cited By ~ 44

Author(s):

Bruce C. Garrett ◽

Michael L. Koszykowski ◽

Carl F. Melius ◽

Michael. Page

Keyword(s):

Hydrogen Atom ◽

Gas Phase ◽

Chemical Reactions ◽

Rate Constants ◽

Theoretical Calculations ◽

Deuterium Atom ◽

Thermal Rate Constants ◽

Phase Chemical

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Quantum instanton approximation for thermal rate constants of chemical reactions

The Journal of Chemical Physics ◽

10.1063/1.1580110 ◽

2003 ◽

Vol 119 (3) ◽

pp. 1329-1342 ◽

Cited By ~ 139

Author(s):

William H. Miller ◽

Yi Zhao ◽

Michele Ceotto ◽

Sandy Yang

Keyword(s):

Chemical Reactions ◽

Rate Constants ◽

Thermal Rate Constants ◽

Quantum Instanton

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Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance

The Journal of Chemical Physics ◽

10.1063/1.4930549 ◽

2015 ◽

Vol 143 (13) ◽

pp. 134107 ◽

Cited By ~ 40

Author(s):

Amber Jain ◽

Joseph E. Subotnik

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Detailed Balance ◽

State Theory ◽

Surface Hopping ◽

Thermal Rate Constants

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Semiclassical approximations for the calculation of thermal rate constants for chemical reactions in complex molecular systems

The Journal of Chemical Physics ◽

10.1063/1.476447 ◽

1998 ◽

Vol 108 (23) ◽

pp. 9726-9736 ◽

Cited By ~ 310

Author(s):

Haobin Wang ◽

Xiong Sun ◽

William H. Miller

Keyword(s):

Chemical Reactions ◽

Rate Constants ◽

Molecular Systems ◽

Thermal Rate Constants ◽

Semiclassical Approximations

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Accurate and approximate thermal rate constants for polyatomic chemical reactions

Physica Scripta ◽

10.1088/0031-8949/76/3/n05 ◽

2007 ◽

Vol 76 (3) ◽

pp. C36-C41 ◽

Cited By ~ 3

Author(s):

Gunnar Nyman

Keyword(s):

Chemical Reactions ◽

Rate Constants ◽

Thermal Rate Constants

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Numerical integration of systems of differential equations of complex chemical reactions with any ratios of the rate constants

Transactions of the Faraday Society ◽

10.1039/tf9686401877 ◽

1968 ◽

Vol 64 ◽

pp. 1877

Author(s):

F. A. Melamed ◽

L. S. Polak ◽

Yu. L. Khait

Keyword(s):

Differential Equations ◽

Numerical Integration ◽

Chemical Reactions ◽

Rate Constants ◽

Complex Chemical ◽

Systems Of Differential Equations ◽

Complex Chemical Reactions

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