Flexible transition-state theory rate constants for the recombination reaction methyl + hydrogen atom .fwdarw. methane

Eric E. Aubanel; David M. Wardlaw

doi:10.1021/j100345a048

Flexible transition-state theory rate constants for the recombination reaction methyl + hydrogen atom .fwdarw. methane

The Journal of Physical Chemistry ◽

10.1021/j100345a048 ◽

1989 ◽

Vol 93 (8) ◽

pp. 3117-3124 ◽

Cited By ~ 45

Author(s):

Eric E. Aubanel ◽

David M. Wardlaw

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Recombination Reaction

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Comparison of canonical variational transition state theory rate constants for hydrogen atom association with alkyl radicals and with the (111) surface of diamond

The Journal of Physical Chemistry ◽

10.1021/j100147a026 ◽

1993 ◽

Vol 97 (45) ◽

pp. 11706-11711 ◽

Cited By ~ 4

Author(s):

Philippe Barbarat ◽

Cedric Accary ◽

William L. Hase

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Alkyl Radicals ◽

Variational Transition State

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Simplified Protocol for the Calculation of Multiconformer Transition State Theory Rate Constants Applied to Tropospheric OH-Initiated Oxidation Reactions

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c00683 ◽

2021 ◽

Author(s):

Luís P. Viegas

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Oxidation Reactions

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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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Classical Variational Transition State Theory Study of Hydrogen Atom Diffusion Dynamics in Imperfect Xenon Matrices

The Journal of Physical Chemistry A ◽

10.1021/jp962215u ◽

1997 ◽

Vol 101 (3) ◽

pp. 235-242 ◽

Cited By ~ 6

Author(s):

Ran Pan ◽

Lionel M. Raff

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Atom Diffusion ◽

Diffusion Dynamics ◽

Variational Transition State

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Particle-Velocity Dependent Rate Constants from Transition-State Theory

10.1063/1.1780267 ◽

2004 ◽

Author(s):

S. M. Valone

Keyword(s):

Transition State ◽

Particle Velocity ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Dependent Rate

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Rate constants for the reactions CN(ν=0), CN(ν=1)+H2, D2→HCN, DCN+H, D between 295 and 768 K, and comparisons with transition state theory calculations

Chemical Physics Letters ◽

10.1016/0009-2614(88)80384-1 ◽

1988 ◽

Vol 149 (5-6) ◽

pp. 565-571 ◽

Cited By ~ 47

Author(s):

Ian R. Sims ◽

Ian W.M. Smith

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory

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Composition of trajectory calculations, transition state theory, quantum mechanical reaction probabilities, and rate constants for the collinear reaction atomic H + Cl2→HCl + Cl

Journal of the American Chemical Society ◽

10.1021/ja00438a001 ◽

1976 ◽

Vol 98 (22) ◽

pp. 6771-6783 ◽

Cited By ~ 28

Author(s):

Donald G. Truhlar ◽

Jean A. Merrick ◽

James W. Duff

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Quantum Mechanical ◽

Trajectory Calculations

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Thermal rate constant for hydrogen atom + methyl radical .fwdarw. methane recombination. 3. Comparison of experiment and canonical variational transition state theory

Journal of the American Chemical Society ◽

10.1021/ja00244a010 ◽

1987 ◽

Vol 109 (10) ◽

pp. 2916-2922 ◽

Cited By ~ 83

Author(s):

William L. Hase ◽

Sandra L. Mondro ◽

Ronald J. Duchovic ◽

David M. Hirst

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Methyl Radical ◽

Variational Transition State Theory ◽

Thermal Rate Constant ◽

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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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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