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

Large Curvature ◽

Transmission Coefficients ◽

Variational transition state theory and vibrationally adiabatic transmission coefficients for kinetic isotope effects in the Cl–H–H reaction system

10.1063/1.441236 ◽

1981 ◽

Vol 74 (2) ◽

pp. 1029-1043 ◽

Cited By ~ 21

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

Alan W. Magnuson

Keyword(s):

Transition State ◽

Transition State Theory ◽

Isotope Effects ◽

Reaction System ◽

Kinetic Isotope Effects ◽

State Theory ◽

Transmission Coefficients ◽

Kinetic Isotope ◽

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 ◽

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

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 ◽

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 ◽

Test of variational transition state theory and multidimensional semiclassical transmission coefficients methods against accurate quantal rate constants for H + H2/HD, D + H2, and O + H2/D2/HD, including intra- and intermolecular kinetic isotope effects

Journal of the American Chemical Society ◽

10.1021/ja00271a015 ◽

1986 ◽

Vol 108 (11) ◽

pp. 2876-2881 ◽

Cited By ~ 41

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

George C. Schatz

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Transmission Coefficients ◽

Kinetic Isotope ◽

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

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 ◽

Kinetic Isotope ◽

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 ◽

Oh Reactions ◽

Chemical Reaction Rates ◽

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 ◽

Nonequilibrium Solvation ◽

Chemical Reaction Rates ◽

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

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 ◽

Structure Calculations ◽

Chemical Reaction Rates ◽

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 ◽