Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance

Amber Jain; Joseph E. Subotnik

doi:10.1063/1.4930549

Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance

The Journal of Chemical Physics ◽

10.1063/1.4930549 ◽

2015 ◽

Vol 143 (13) ◽

pp. 134107 ◽

Cited By ~ 40

Author(s):

Amber Jain ◽

Joseph E. Subotnik

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Detailed Balance ◽

State Theory ◽

Surface Hopping ◽

Thermal Rate Constants

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Transition state theory thermal rate constants and RRKM-based branching ratios for the N(2D) + CH4reaction based on multi-sState and multi-referenceAb Initiocalculations of interest for the titan's chemistry

Journal of Computational Chemistry ◽

10.1002/jcc.23054 ◽

2012 ◽

Vol 33 (28) ◽

pp. 2211-2224 ◽

Cited By ~ 6

Author(s):

Chanda-Malis Ouk ◽

Natalia Zvereva-Loëte ◽

Yohann Scribano ◽

Béatrice Bussery-Honvault

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Branching Ratios ◽

State Theory ◽

Thermal Rate Constants

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Microcanonical Transition State Theory Rate Coefficients from Thermal Rate Constants via Inverse Laplace Transformation

The Journal of Physical Chemistry A ◽

10.1021/jp9813443 ◽

1998 ◽

Vol 102 (42) ◽

pp. 8104-8115 ◽

Cited By ~ 1

Author(s):

Prasana K. Venkatesh ◽

Robert W. Carr ◽

Morrel H. Cohen ◽

Anthony M. Dean

Keyword(s):

Transition State ◽

Rate Constants ◽

Laplace Transformation ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients ◽

Inverse Laplace Transformation ◽

Thermal Rate Constants

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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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Accuracy of tunneling corrections to transition state theory for thermal rate constants of atom transfer reactions

The Journal of Physical Chemistry ◽

10.1021/j100464a026 ◽

1979 ◽

Vol 83 (1) ◽

pp. 200-203 ◽

Cited By ~ 70

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Transfer Reactions ◽

Atom Transfer ◽

Thermal Rate Constants ◽

Atom Transfer Reactions

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Accuracy of trajectory calculations and transition state theory for thermal rate constants of atom transfer reactions

The Journal of Physical Chemistry ◽

10.1021/j100464a025 ◽

1979 ◽

Vol 83 (1) ◽

pp. 188-199 ◽

Cited By ~ 72

Author(s):

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Transfer Reactions ◽

Atom Transfer ◽

Trajectory Calculations ◽

Thermal Rate Constants ◽

Atom Transfer Reactions

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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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Correction. Accuracy of Tunneling Corrections to Transition State Theory for Thermal Rate Constants of Atom Transfer Reactions

The Journal of Physical Chemistry ◽

10.1021/j100486a600 ◽

1979 ◽

Vol 83 (23) ◽

pp. 3058-3058 ◽

Cited By ~ 2

Author(s):

Bruce C. Garrett ◽

Donald. Truhlar

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Transfer Reactions ◽

Atom Transfer ◽

Thermal Rate Constants ◽

Atom Transfer Reactions

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Thermal Rate Constants for the O(3P) + HBr and O(3P) + DBr Reactions: Transition-State Theory and Quantum Mechanical Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp4090684 ◽

2013 ◽

Vol 117 (48) ◽

pp. 12703-12710 ◽

Cited By ~ 5

Author(s):

Antonio G. S. de Oliveira-Filho ◽

Fernando R. Ornellas ◽

Kirk A. Peterson ◽

Steven L. Mielke

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Thermal Rate Constants

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