Comparison of variational transition state theory and quantum sudden calculations of three‐dimensional rate coefficients for the reactions D(H)+BrH → DBr(HBr)+H

D. C. Clary; Bruce C. Garrett; Donald G. Truhlar

doi:10.1063/1.444829

Comparison of variational transition state theory and quantum sudden calculations of three‐dimensional rate coefficients for the reactions D(H)+BrH → DBr(HBr)+H

The Journal of Chemical Physics ◽

10.1063/1.444829 ◽

1983 ◽

Vol 78 (2) ◽

pp. 777-782 ◽

Cited By ~ 27

Author(s):

D. C. Clary ◽

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Transition State Theory ◽

Three Dimensional ◽

State Theory ◽

Rate Coefficients ◽

Variational Transition State Theory ◽

Variational Transition State

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Test of variational transition state theory with a large‐curvature tunneling approximation against accurate quantal reaction probabilities and rate coefficients for three collinear reactions with large reaction‐path curvature: Cl+HCl, Cl+DCl, and Cl+MuCl

The Journal of Chemical Physics ◽

10.1063/1.444613 ◽

1983 ◽

Vol 78 (10) ◽

pp. 5981-5989 ◽

Cited By ~ 70

Author(s):

D. K. Bondi ◽

J. N. L. Connor ◽

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Transition State Theory ◽

Reaction Path ◽

State Theory ◽

Rate Coefficients ◽

Variational Transition State Theory ◽

Large Curvature ◽

Path Curvature ◽

Variational Transition State

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Thermal Rate Coefficients via Variational Transition State Theory for the Unimolecular Decomposition/Isomerization of 1-Pentyl Radical: Ab Initio and Direct Dynamics Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp034843z ◽

2003 ◽

Vol 107 (41) ◽

pp. 8607-8617 ◽

Cited By ~ 27

Author(s):

Luminita C. Jitariu ◽

Lee D. Jones ◽

Struan H. Robertson ◽

Michael J. Pilling ◽

Ian H. Hillier

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients ◽

Unimolecular Decomposition ◽

Variational Transition State Theory ◽

Direct Dynamics ◽

Variational Transition State

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Temperature Dependence of Rate Coefficients and Branching Ratios for the NH2+ NO Reaction via Microcanonical Variational Transition State Theory

The Journal of Physical Chemistry ◽

10.1021/jp9602991 ◽

1996 ◽

Vol 100 (30) ◽

pp. 12349-12354 ◽

Cited By ~ 16

Author(s):

Eric W.-G. Diau ◽

Sean C. Smith

Keyword(s):

Transition State ◽

Temperature Dependence ◽

Transition State Theory ◽

Branching Ratios ◽

State Theory ◽

Rate Coefficients ◽

Variational Transition State Theory ◽

Variational Transition State

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Variational transition state theory calculations of thermal rate coefficients for the O(3P)+HCl reaction

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00300-5 ◽

1998 ◽

Vol 454 (2-3) ◽

pp. 307-314 ◽

Cited By ~ 11

Author(s):

Thomas C Allison ◽

B Ramachandran ◽

Jörg Senekowitsch ◽

Donald G Truhlar ◽

Robert E Wyatt

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients ◽

Variational Transition State Theory ◽

Variational Transition State

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Anharmonic Semiclassical Variational Transition-State Theory Rate Constant Model for H Atom Association with Different Sites on the Diamond {111} Surface†

The Journal of Physical Chemistry A ◽

10.1021/jp003826w ◽

2001 ◽

Vol 105 (11) ◽

pp. 2453-2457 ◽

Cited By ~ 1

Author(s):

Kihyung Song ◽

William L. Hase

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

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Variational transition state theory for activated rate processes

The Journal of Chemical Physics ◽

10.1063/1.459175 ◽

1990 ◽

Vol 93 (2) ◽

pp. 1116-1124 ◽

Cited By ~ 63

Author(s):

Eli Pollak

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Rate Processes ◽

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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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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Variational transition state theory calculation of proton transfer dynamics in (H3CH...CH3)-

The Journal of Physical Chemistry ◽

10.1021/j100111a010 ◽

1993 ◽

Vol 97 (9) ◽

pp. 1765-1769 ◽

Cited By ~ 17

Author(s):

Alan D. Isaacson ◽

Lan Wang ◽

Steve Scheiner

Keyword(s):

Proton Transfer ◽

Transition State ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Theory Calculation ◽

Variational Transition State

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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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