Interpolated variational transition‐state theory: Practical methods for estimating variational transition‐state properties and tunneling contributions to chemical reaction rates from electronic structure calculations

Angels Gonzalez‐Lafont; Thanh N. Truong; Donald G. Truhlar

doi:10.1063/1.461221

Interpolated variational transition‐state theory: Practical methods for estimating variational transition‐state properties and tunneling contributions to chemical reaction rates from electronic structure calculations

The Journal of Chemical Physics ◽

10.1063/1.461221 ◽

1991 ◽

Vol 95 (12) ◽

pp. 8875-8894 ◽

Cited By ~ 197

Author(s):

Angels Gonzalez‐Lafont ◽

Thanh N. Truong ◽

Donald G. Truhlar

Keyword(s):

Electronic Structure ◽

Transition State ◽

Transition State Theory ◽

Electronic Structure Calculations ◽

Reaction Rates ◽

State Theory ◽

Variational Transition State Theory ◽

Structure Calculations ◽

Chemical Reaction Rates ◽

Variational Transition State

Download Full-text

Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactions

Faraday Discussions ◽

10.1039/c2fd20012k ◽

2012 ◽

Vol 157 ◽

pp. 59 ◽

Cited By ~ 86

Author(s):

Jingjing Zheng ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Chemical Reaction ◽

Transition State Theory ◽

Reaction Rates ◽

State Theory ◽

Variational Transition State Theory ◽

Oh Reactions ◽

Chemical Reaction Rates ◽

Variational Transition State

Download Full-text

Effect of nonequilibrium solvation on chemical reaction rates. Variational transition-state-theory studies of the microsolvated reaction Cl-(H2O)n + CH3Cl

Journal of the American Chemical Society ◽

10.1021/ja00165a014 ◽

1990 ◽

Vol 112 (9) ◽

pp. 3347-3361 ◽

Cited By ~ 78

Author(s):

Susan C. Tucker ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Chemical Reaction ◽

Transition State Theory ◽

Reaction Rates ◽

State Theory ◽

Variational Transition State Theory ◽

Nonequilibrium Solvation ◽

Chemical Reaction Rates ◽

Variational Transition State

Download Full-text

Interpolated Algorithm for Large-Curvature Tunneling Calculations of Transmission Coefficients for Variational Transition State Theory Calculations of Reaction Rates

The Journal of Physical Chemistry A ◽

10.1021/jp014204t ◽

2002 ◽

Vol 106 (19) ◽

pp. 4957-4960 ◽

Cited By ~ 16

Author(s):

Antonio Fernández-Ramos ◽

Donald G. Truhlar ◽

José C. Corchado ◽

Joaquín Espinosa-García

Keyword(s):

Transition State ◽

Transition State Theory ◽

Reaction Rates ◽

State Theory ◽

Variational Transition State Theory ◽

Large Curvature ◽

Transmission Coefficients ◽

Variational Transition State

Download Full-text

Tests of the extension of variational transition state theory to calculate reaction rates for molecules in selected excited vibrational states

The Journal of Chemical Physics ◽

10.1063/1.450673 ◽

1986 ◽

Vol 84 (12) ◽

pp. 6712-6718 ◽

Cited By ~ 10

Author(s):

Rozeanne Steckler ◽

Donald G. Truhlar ◽

Bruce C. Garrett

Keyword(s):

Transition State ◽

Transition State Theory ◽

Reaction Rates ◽

State Theory ◽

Vibrational States ◽

Variational Transition State Theory ◽

Variational Transition State

Download Full-text

Microcanonical variational transition-state theory for reaction rates in dissipative systems

Journal of Statistical Physics ◽

10.1007/bf01055711 ◽

1992 ◽

Vol 66 (3-4) ◽

pp. 975-990 ◽

Cited By ~ 15

Author(s):

Susan C. Tucker ◽

Eli Pollak

Keyword(s):

Transition State ◽

Transition State Theory ◽

Reaction Rates ◽

State Theory ◽

Dissipative Systems ◽

Variational Transition State Theory ◽

Variational Transition State

Download Full-text

The H + C2H2(+M) ⇄ C2H3(+M) and H + C2H2(+M) ⇄ C2H5(+M) reactions: Electronic structure, variational transition-state theory, and solutions to a two-dimensional master equation

Physical Chemistry Chemical Physics ◽

10.1039/b313645k ◽

2004 ◽

Vol 6 (6) ◽

pp. 1192-1202 ◽

Cited By ~ 92

Author(s):

James A. Miller ◽

Stephen J. Klippenstein

Keyword(s):

Electronic Structure ◽

Transition State ◽

Master Equation ◽

Transition State Theory ◽

State Theory ◽

Two Dimensional ◽

Variational Transition State Theory ◽

Variational Transition State

Download Full-text

Variational transition state theory calculations of the reaction rates of F with H2, D2, and HD and the intermolecular and intramolecular kinetic isotope effects

The Journal of Chemical Physics ◽

10.1063/1.448585 ◽

1985 ◽

Vol 82 (12) ◽

pp. 5499-5505 ◽

Cited By ~ 86

Author(s):

Rozeanne Steckler ◽

Donald G. Truhlar ◽

Bruce C. Garrett

Keyword(s):

Transition State ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Reaction Rates ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Variational Transition State

Download Full-text

POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates

Computer Physics Communications ◽

10.1016/0010-4655(87)90069-5 ◽

1987 ◽

Vol 47 (1) ◽

pp. 91-102 ◽

Cited By ~ 49

Author(s):

Alan D. Isaacson ◽

Donald G. Truhlar ◽

Sachchida N. Rai ◽

Rozeanne Steckler ◽

Gene C. Hancock ◽

...

Keyword(s):

Transition State ◽

Computer Program ◽

Transition State Theory ◽

Reaction Rates ◽

State Theory ◽

Variational Transition State Theory ◽

Semiclassical Tunneling ◽

General Computer Program ◽

General Computer ◽

Chemical Reaction Rates

Download Full-text

Hydride shift in substituted phenyl glyoxals: Interpretation of experimental rate data using electronic structure and variational transition state theory calculations

Physical Chemistry Chemical Physics ◽

10.1039/b102330f ◽

2001 ◽

Vol 3 (18) ◽

pp. 3967-3972 ◽

Cited By ~ 2

Author(s):

Gary Tresadern ◽

Julie Willis ◽

Ian H. Hillier ◽

C. Ian F. Watt

Keyword(s):

Electronic Structure ◽

Transition State ◽

Transition State Theory ◽

State Theory ◽

Rate Data ◽

Variational Transition State Theory ◽

Experimental Rate ◽

Hydride Shift ◽

Variational Transition State

Download Full-text

Variational transition-state theory for reaction rates in dissipative systems

Physical Review Letters ◽

10.1103/physrevlett.65.1399 ◽

1990 ◽

Vol 65 (12) ◽

pp. 1399-1402 ◽

Cited By ~ 59

Author(s):

Eli Pollak ◽

Susan C. Tucker ◽

Bruce J. Berne

Keyword(s):

Transition State ◽

Transition State Theory ◽

Reaction Rates ◽

State Theory ◽

Dissipative Systems ◽

Variational Transition State Theory ◽

Variational Transition State

Download Full-text