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

Bruce C. Garrett; Najib Abusalbi; Donald J. Kouri; Donald G. Truhlar

doi:10.1063/1.449318

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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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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Calculating rate constants with updated Hessians using variational transition state theory with multidimensional tunneling

Journal of Computational Chemistry ◽

10.1002/jcc.20705 ◽

2007 ◽

Vol 28 (11) ◽

pp. 1809-1816 ◽

Cited By ~ 1

Author(s):

Yao-Yuan Chuang

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Multidimensional Tunneling ◽

Variational Transition State

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Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O

Physical Chemistry Chemical Physics ◽

10.1039/c5cp05780a ◽

2016 ◽

Vol 18 (2) ◽

pp. 1032-1041 ◽

Cited By ~ 29

Author(s):

Junwei Lucas Bao ◽

Pattrawan Sripa ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Gas Phase ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Path Dependent ◽

Complete Framework ◽

Multidimensional Tunneling ◽

Variational Transition State

Multi-path variational transition state theory (MP-VTST) provides a conformationally complete framework for calculating gas-phase rate constants.

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Excited state double proton transfer of a 1:1 7-azaindole:H2O complex and the breakdown of the rule of the geometric mean: Variational transition state theory studies including multidimensional tunneling

Journal of Photochemistry and Photobiology A Chemistry ◽

10.1016/j.jphotochem.2010.06.015 ◽

2010 ◽

Vol 214 (1) ◽

pp. 100-107 ◽

Cited By ~ 7

Author(s):

My Phu Thi Duong ◽

Kisoo Park ◽

Yongho Kim

Keyword(s):

Excited State ◽

Proton Transfer ◽

Transition State ◽

Transition State Theory ◽

Geometric Mean ◽

State Theory ◽

Variational Transition State Theory ◽

Double Proton Transfer ◽

Multidimensional Tunneling ◽

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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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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WKB approximation for the reaction‐path Hamiltonian: Application to variational transition state theory, vibrationally adiabatic excited‐state barrier heights, and resonance calculations

The Journal of Chemical Physics ◽

10.1063/1.447386 ◽

1984 ◽

Vol 81 (1) ◽

pp. 309-317 ◽

Cited By ~ 91

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Excited State ◽

Transition State ◽

Transition State Theory ◽

Reaction Path ◽

State Theory ◽

Wkb Approximation ◽

Variational Transition State Theory ◽

Barrier Heights ◽

Variational Transition State ◽

Reaction Path Hamiltonian

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Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions

International Journal of Quantum Chemistry ◽

10.1002/qua.20205 ◽

2004 ◽

Vol 100 (6) ◽

pp. 1136-1152 ◽

Cited By ~ 89

Author(s):

Donald G. Truhlar ◽

Jiali Gao ◽

Mireia Garcia-Viloca ◽

Cristobal Alhambra ◽

Jose Corchado ◽

...

Keyword(s):

Transition State ◽

Enzyme Kinetics ◽

Condensed Phase ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Condensed Phase Reactions ◽

Multidimensional Tunneling ◽

Variational Transition State

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Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature interval

The Journal of Chemical Physics ◽

10.1063/1.1485063 ◽

2002 ◽

Vol 117 (4) ◽

pp. 1479-1481 ◽

Cited By ~ 52

Author(s):

Jingzhi Pu ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Temperature Interval ◽

Transition State Theory ◽

State Theory ◽

Quantum Mechanical ◽

Variational Transition State Theory ◽

Mechanical Dynamics ◽

Multidimensional Tunneling ◽

Variational Transition State

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