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

Direct Dynamics ◽

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 ◽

Direct Dynamics ◽

Multidimensional Tunneling ◽

Variational Transition State ◽

Oxygen Atoms

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

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 ◽

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

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 ◽

Large Curvature ◽

Path Curvature ◽

Canonical variational transition state theory for a radical combination reaction on ab initio potential energy surfaces: H+CH3

10.1063/1.449019 ◽

1985 ◽

Vol 83 (9) ◽

pp. 4511-4515 ◽

Cited By ~ 29

Author(s):

James F. LeBlanc ◽

Philip D. Pacey

Keyword(s):

Potential Energy ◽

Transition State ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Energy Surfaces ◽

Ab initio variational transition‐state‐theory reaction‐rate calculations for the gas‐phase reaction H+HNO→H2+NO

10.1063/1.463501 ◽

1992 ◽

Vol 97 (10) ◽

pp. 7287-7296 ◽

Cited By ~ 49

Author(s):

Maribel R. Soto ◽

Michael Page

Keyword(s):

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Phase Reaction ◽

Gas Phase Reaction ◽

Variational transition‐state theory calculation using the direct dynamics method: NH3+H→NH2+H2reaction

10.1063/1.467826 ◽

1994 ◽

Vol 101 (2) ◽

pp. 1333-1342 ◽

Cited By ~ 25

Author(s):

J. Espinosa‐García ◽

J. C. Corchado

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Direct Dynamics ◽

Theory Calculation ◽

Dynamics Method ◽

Direct Dynamics Method ◽

Ab initio, variational transition state theory and quasiclassical trajectory study on the lowest 2A′ potential energy surface involved in the N(2D)+O2(X 3Σg−)→O(3P)+NO(X 2Π) atmospheric reaction

10.1063/1.1385151 ◽

2001 ◽

Vol 115 (6) ◽

pp. 2530-2539 ◽

Cited By ~ 12

Author(s):

Miguel González ◽

Irene Miquel ◽

R. Sayós

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surface ◽

Ab Initio ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Atmospheric Reaction ◽

Implementation of a microcanonical variational transition state theory for direct dynamics calculations of rate constants

Science in China Series B Chemistry ◽

10.1360/02yb0011 ◽

2003 ◽

Vol 46 (3) ◽

pp. 225 ◽

Cited By ~ 3

Author(s):

Yan WANG

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Direct Dynamics ◽

Variational transition state theory and tunneling for a heavy–light–heavy reaction using an ab initio potential energy surface. 37Cl+H(D) 35Cl→H(D) 37Cl+35Cl

10.1063/1.445323 ◽

1983 ◽

Vol 78 (7) ◽

pp. 4400-4413 ◽

Cited By ~ 170

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

Albert F. Wagner ◽

Thom H. Dunning

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surface ◽

Ab Initio ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Dynamics of singlet biradicals. Application of ab initio variational transition state theory to the fragmentation of tetramethylene

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(88)80399-3 ◽

1988 ◽

Vol 163 ◽

pp. 331-341 ◽

Cited By ~ 9

Author(s):

Charles Doubleday ◽

Michael Page ◽

James W. McIver

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽