An analytical potential energy surface of the HClF (2A′) system based on ab initio calculations. Variational transition state theory study of the H+ClF→F+HCl, Cl+HF and F+HCl→Cl+HF reactions and their deuterium isotope variants

Ab Initio Calculations ◽

Ab Initio ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Analytical Potential

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 ◽

Ab Initio ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Atmospheric Reaction ◽

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 ◽

Ab Initio ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

A six-body potential energy surface for the SN2 reaction Cl-(g) + CH3Cl(g) and a variational transition-state-theory calculation of the rate constant

Journal of the American Chemical Society ◽

10.1021/ja00165a013 ◽

1990 ◽

Vol 112 (9) ◽

pp. 3338-3347 ◽

Cited By ~ 58

Author(s):

Susan C. Tucker ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Body Potential ◽

Theory Calculation

Ab Initio Variational Transition State Theory Calculations for the H + NH2 .tautm. H2 + NH Hydrogen Abstraction Reaction on the Triplet Potential Energy Surface

The Journal of Physical Chemistry ◽

10.1021/j100029a025 ◽

1995 ◽

Vol 99 (29) ◽

pp. 11458-11463 ◽

Cited By ~ 19

Author(s):

Douglas P. Linder ◽

Xiaofeng Duan ◽

Michael Page

Keyword(s):

Potential Energy ◽

Transition State ◽

Transition State Theory ◽

Energy Surface ◽

Hydrogen Abstraction ◽

State Theory ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

The substitution reactions RH+O2→RO2+H: transition state theory calculations based on the ab initio and DFT potential energy surface

Chemical Physics Letters ◽

10.1016/j.cplett.2004.01.015 ◽

2004 ◽

Vol 385 (5-6) ◽

pp. 486-490 ◽

Cited By ~ 16

Author(s):

G.A Bogdanchikov ◽

A.V Baklanov ◽

D.H Parker

Keyword(s):

Potential Energy ◽

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Substitution Reactions ◽

Ab Initio And Dft

Variational transition state theory and tunneling calculations of potential energy surface effects on the reaction of O(3P) with H2

Symposium (International) on Combustion ◽

10.1016/s0082-0784(85)80547-6 ◽

1985 ◽

Vol 20 (1) ◽

pp. 585-594

Author(s):

Donald G. Truhlar ◽

Keith Runge ◽

Bruce C. Garrett

Keyword(s):

Potential Energy ◽

Transition State ◽

Transition State Theory ◽

Energy Surface ◽

Surface Effects ◽

State Theory ◽

Analytical potential energy surface for the CH4+Cl→CH3+ClH reaction: Application of the variational transition state theory and analysis of the kinetic isotope effects

10.1063/1.472219 ◽

1996 ◽

Vol 105 (9) ◽

pp. 3517-3523 ◽

Cited By ~ 44

Author(s):

J. Espinosa‐García ◽

J. C. Corchado

Keyword(s):

Potential Energy ◽

Transition State ◽

Transition State Theory ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Kinetic Isotope ◽

Analytical Potential

Use of scaled external correlation, a double many‐body expansion, and variational transition state theory to calibrate a potential energy surface for FH2

10.1063/1.460197 ◽

1991 ◽

Vol 94 (11) ◽

pp. 7136-7149 ◽

Cited By ~ 74

Author(s):

Gillian C. Lynch ◽

Rozeanne Steckler ◽

David W. Schwenke ◽

Antonio J. C. Varandas ◽

Donald G. Truhlar ◽

...

Keyword(s):

Potential Energy ◽

Transition State ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Many Body ◽

A new ab initio potential energy surface for hydrogen atom on ruthenium(0001) and its use for variational transition state theory and semiclassical tunneling calculations of the surface diffusion of hydrogen and deuterium

The Journal of Physical Chemistry ◽

10.1021/j100368a047 ◽

1990 ◽

Vol 94 (5) ◽

pp. 1973-1981 ◽

Cited By ~ 11

Author(s):

Thanh N. Truong ◽

Donald G. Truhlar ◽

James R. Chelikowsky ◽

M. Y. Chou

Keyword(s):

Hydrogen Atom ◽

Potential Energy ◽

Transition State ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Semiclassical Tunneling ◽

Diffusion Of Hydrogen

The hydrogen abstraction reaction H+CH[sub 4]. I. New analytical potential energy surface based on fitting to ab initio calculations

10.1063/1.3132223 ◽

2009 ◽

Vol 130 (18) ◽

pp. 184314 ◽

Cited By ~ 44

Author(s):

Jose C. Corchado ◽

Jose L. Bravo ◽

Joaquin Espinosa-Garcia

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Hydrogen Abstraction ◽

Abstraction Reaction ◽

Analytical Potential ◽

Hydrogen Abstraction Reaction