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

Thanh N. Truong

doi:10.1063/1.466795

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

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

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

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

Theoretical study of an isotope effect on rate constants for the CH3+H2→CH4+H and CD3+H2→CD3H+H reactions using variational transition state theory and the multidimensional semiclassical tunneling method

The Journal of Chemical Physics ◽

10.1063/1.479025 ◽

1999 ◽

Vol 110 (22) ◽

pp. 10830-10842 ◽

Cited By ~ 11

Author(s):

Yuzuru Kurosaki ◽

Toshiyuki Takayanagi

Keyword(s):

Transition State ◽

Isotope Effect ◽

Rate Constants ◽

Transition State Theory ◽

Theoretical Study ◽

State Theory ◽

Variational Transition State Theory ◽

Tunneling Method ◽

Semiclassical Tunneling ◽

Variational Transition State

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

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

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

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

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

Rate Constants for the Hydrogen Abstractions in the OH-Initiated Oxidation of Glycolaldehyde. A Variational Transition-state Theory Calculation

The Journal of Physical Chemistry A ◽

10.1021/jp031363z ◽

2004 ◽

Vol 108 (23) ◽

pp. 5117-5125 ◽

Cited By ~ 7

Author(s):

Montserrat Ochando-Pardo ◽

Ignacio Nebot-Gil ◽

Angels González-Lafont ◽

José M. Lluch

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Theory Calculation ◽

Variational Transition State