Reaction probabilities, resonances, and thermal rate constants for the collinear reactions H + FH and D + FD on a low-barrier surface. Close-coupling and tunneling calculations, variational transition-state theory, and the unified statistical model

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

doi:10.1021/j150625a019

Reaction probabilities, resonances, and thermal rate constants for the collinear reactions H + FH and D + FD on a low-barrier surface. Close-coupling and tunneling calculations, variational transition-state theory, and the unified statistical model

The Journal of Physical Chemistry ◽

10.1021/j150625a019 ◽

1981 ◽

Vol 85 (25) ◽

pp. 3806-3817 ◽

Cited By ~ 38

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

Roger S. Grev ◽

George C. Schatz ◽

Robert B. Walker

Keyword(s):

Transition State ◽

Statistical Model ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Close Coupling ◽

Thermal Rate Constants ◽

Barrier Surface ◽

Variational Transition State

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Thermal rate constants for R+N2H2→RH+N2H (R=H, OH, NH2) determined from multireference configuration interaction and variational transition state theory calculations

The Journal of Chemical Physics ◽

10.1063/1.471290 ◽

1996 ◽

Vol 104 (16) ◽

pp. 6298-6307 ◽

Cited By ~ 20

Author(s):

Douglas P. Linder ◽

Xiaofeng Duan ◽

Michael Page

Keyword(s):

Transition State ◽

Configuration Interaction ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Thermal Rate Constants ◽

Variational Transition State

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Thermal Rate Constants for SiH4→←SiH3+ H and CH4→←CH3+ H by Canonical Variational Transition State Theory

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.67.74 ◽

1994 ◽

Vol 67 (1) ◽

pp. 74-85 ◽

Cited By ~ 20

Author(s):

Junko Takahashi ◽

Takamasa Momose ◽

Tadamasa Shida

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Thermal Rate Constants ◽

Variational Transition State

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A directab initiodynamics approach for calculating thermal rate constants using variational transition state theory and multidimensional semiclassical tunneling methods. An application to the CH4+H↔CH3+H2reaction

The Journal of Chemical Physics ◽

10.1063/1.466795 ◽

1994 ◽

Vol 100 (11) ◽

pp. 8014-8025 ◽

Cited By ~ 58

Author(s):

Thanh N. Truong

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Thermal Rate Constants ◽

Semiclassical Tunneling ◽

Variational Transition State

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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

The Journal of Chemical Physics ◽

10.1063/1.440308 ◽

1980 ◽

Vol 73 (4) ◽

pp. 1721-1728 ◽

Cited By ~ 31

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

Roger S. Grev ◽

Alan W. Magnuson ◽

J. N. L. Connor

Keyword(s):

Transition State ◽

Statistical Model ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Transmission Coefficients ◽

Variational Transition State

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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

The Journal of Chemical Physics ◽

10.1063/1.439922 ◽

1980 ◽

Vol 73 (1) ◽

pp. 235-240 ◽

Cited By ~ 29

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

Roger S. Grev ◽

Robert B. Walker

Keyword(s):

Transition State ◽

Statistical Model ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Transmission Coefficients ◽

Variational Transition State

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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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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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