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

Rosendo Valero; Geert-Jan Kroes

doi:10.1063/1.1513467

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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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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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 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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ChemInform Abstract: Variational Transition State Theory Methods for Calculating Reaction Rate Constants in Gas and Condensed Phases

ChemInform ◽

10.1002/chin.200021292 ◽

2010 ◽

Vol 31 (21) ◽

pp. no-no

Author(s):

Bruce C. Garrett

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Condensed Phases ◽

Variational Transition State Theory ◽

Reaction Rate Constants ◽

Variational Transition State

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Variational transition state theory rate constants and H/D kinetic isotope effects for CH 3 + CH 3 OCOH reactions

Journal of Computational Chemistry ◽

10.1002/jcc.26092 ◽

2019 ◽

Vol 41 (3) ◽

pp. 231-239 ◽

Cited By ~ 1

Author(s):

Edson F. V. Carvalho ◽

Guilherme D. Vicentini ◽

Tiago Vinicius Alves ◽

Orlando Roberto‐Neto

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Variational Transition State

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Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH3OH by Triplet Oxygen Atoms

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b10600 ◽

2017 ◽

Vol 121 (8) ◽

pp. 1693-1707 ◽

Cited By ~ 8

Author(s):

Rubén Meana-Pañeda ◽

Xuefei Xu ◽

He Ma ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Direct Dynamics ◽

Multidimensional Tunneling ◽

Variational Transition State ◽

Oxygen Atoms

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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

The Journal of Chemical Physics ◽

10.1063/1.449318 ◽

1985 ◽

Vol 83 (5) ◽

pp. 2252-2258 ◽

Cited By ~ 63

Author(s):

Bruce C. Garrett ◽

Najib Abusalbi ◽

Donald J. Kouri ◽

Donald G. Truhlar

Keyword(s):

Excited State ◽

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Least Action ◽

Multidimensional Tunneling ◽

Variational Transition State

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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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