Canonical variational transition state theory for a radical combination reaction on ab initio potential energy surfaces: H+CH3

James F. LeBlanc; Philip D. Pacey

doi:10.1063/1.449019

Canonical variational transition state theory for a radical combination reaction on ab initio potential energy surfaces: H+CH3

The Journal of Chemical Physics ◽

10.1063/1.449019 ◽

1985 ◽

Vol 83 (9) ◽

pp. 4511-4515 ◽

Cited By ~ 29

Author(s):

James F. LeBlanc ◽

Philip D. Pacey

Keyword(s):

Potential Energy ◽

Transition State ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Energy Surfaces ◽

Variational Transition State

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Theoretical rate constants for the OH+CO→H+CO2 reaction using variational transition state theory on analytical potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.1513467 ◽

2002 ◽

Vol 117 (19) ◽

pp. 8736-8744 ◽

Cited By ~ 27

Author(s):

Rosendo Valero ◽

Geert-Jan Kroes

Keyword(s):

Potential Energy ◽

Transition State ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Analytical Potential ◽

Energy Surfaces ◽

Variational Transition State

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Variational transition state theory study of the reactions Li + HF and Li + HCl on the BO potential energy surfaces

Chinese Journal of Chemistry ◽

10.1002/cjoc.19910090502 ◽

2010 ◽

Vol 9 (5) ◽

pp. 393-398

Author(s):

Yu-Wei Yang ◽

Guan-Zhi Ju ◽

Cong-Hao Deng

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Energy Surfaces ◽

Variational Transition State

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Determination of the Bottleneck Regions of Potential Energy Surfaces for Atom Transfer Reactions by Variational Transition State Theory

Potential Energy Surfaces and Dynamics Calculations ◽

10.1007/978-1-4757-1735-8_24 ◽

1981 ◽

pp. 587-637 ◽

Cited By ~ 15

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

Roger S. Grev

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Transfer Reactions ◽

Variational Transition State Theory ◽

Energy Surfaces ◽

Variational Transition State

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Ab Initio/Transition-State Theory Study of the Reactions of Ċ5H9 Species of Relevance to 1,3-Pentadiene, Part I: Potential Energy Surfaces, Thermochemistry, and High-Pressure Limiting Rate Constants

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b06628 ◽

2019 ◽

Vol 123 (42) ◽

pp. 9019-9052 ◽

Cited By ~ 8

Author(s):

Yanjin Sun ◽

Chong-Wen Zhou ◽

Kieran P. Somers ◽

Henry J. Curran

Keyword(s):

High Pressure ◽

Potential Energy ◽

Transition State ◽

Ab Initio ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Energy Surfaces

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Ab initio, variational transition state theory and quasiclassical trajectory study on the lowest 2A′ potential energy surface involved in the N(2D)+O2(X 3Σg−)→O(3P)+NO(X 2Π) atmospheric reaction

The Journal of Chemical Physics ◽

10.1063/1.1385151 ◽

2001 ◽

Vol 115 (6) ◽

pp. 2530-2539 ◽

Cited By ~ 12

Author(s):

Miguel González ◽

Irene Miquel ◽

R. Sayós

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surface ◽

Ab Initio ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Variational Transition State Theory ◽

Atmospheric Reaction ◽

Variational Transition State

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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

The Journal of Chemical Physics ◽

10.1063/1.445323 ◽

1983 ◽

Vol 78 (7) ◽

pp. 4400-4413 ◽

Cited By ~ 170

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

Albert F. Wagner ◽

Thom H. Dunning

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surface ◽

Ab Initio ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

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Ab initio variational transition state theory calculations for the O+NH2 hydrogen abstraction reaction on the 4A’ and 4A‘ potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.469346 ◽

1995 ◽

Vol 102 (15) ◽

pp. 6121-6127 ◽

Cited By ~ 6

Author(s):

Xiaofeng Duan ◽

Michael Page

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Variational Transition State Theory ◽

Abstraction Reaction ◽

Energy Surfaces ◽

Hydrogen Abstraction Reaction

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A semi-empirical canonical variational transition state theory model for association reactions without potential energy barriers

Chemical Physics Letters ◽

10.1016/0009-2614(89)87092-7 ◽

1989 ◽

Vol 156 (1) ◽

pp. 115-118 ◽

Cited By ~ 7

Author(s):

William L. Hase ◽

Xiche Hu

Keyword(s):

Potential Energy ◽

Transition State ◽

Transition State Theory ◽

Theory Model ◽

State Theory ◽

Energy Barriers ◽

Variational Transition State Theory ◽

Semi Empirical ◽

Variational Transition State

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Dynamics of X+CH4 (X=H,O,Cl) reactions: How reliable is transition state theory for fine-tuning potential energy surfaces?

The Journal of Chemical Physics ◽

10.1063/1.2217953 ◽

2006 ◽

Vol 125 (6) ◽

pp. 064312 ◽

Cited By ~ 34

Author(s):

A. J. C. Varandas ◽

P. J. S. B. Caridade ◽

J. Z. H. Zhang ◽

Q. Cui ◽

K. L. Han

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Fine Tuning ◽

Energy Surfaces

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Ab initio variational transition‐state‐theory reaction‐rate calculations for the gas‐phase reaction H+HNO→H2+NO

The Journal of Chemical Physics ◽

10.1063/1.463501 ◽

1992 ◽

Vol 97 (10) ◽

pp. 7287-7296 ◽

Cited By ~ 49

Author(s):

Maribel R. Soto ◽

Michael Page

Keyword(s):

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Phase Reaction ◽

Variational Transition State Theory ◽

Gas Phase Reaction ◽

Variational Transition State

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