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

Thanh N. Truong; Donald G. Truhlar; James R. Chelikowsky; M. Y. Chou

doi:10.1021/j100368a047

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 ◽

Potential Energy Surface ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Variational Transition State Theory ◽

Semiclassical Tunneling ◽

Diffusion Of Hydrogen

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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 ◽

Potential Energy Surface ◽

Rate Constant ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Variational Transition State Theory ◽

Body Potential ◽

Theory Calculation

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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 ◽

Potential Energy Surface ◽

Transition State Theory ◽

Energy Surface ◽

Hydrogen Abstraction ◽

State Theory ◽

Variational Transition State Theory ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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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

The Journal of Chemical Physics ◽

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 ◽

Variational Transition State Theory ◽

Atmospheric Reaction ◽

Variational Transition State

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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

Physical Chemistry Chemical Physics ◽

10.1039/a808996e ◽

1999 ◽

Vol 1 (6) ◽

pp. 947-956 ◽

Cited By ~ 31

Author(s):

R Sayós ◽

J Hernando ◽

J Hijazo ◽

Miguel González

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Variational Transition State Theory ◽

Analytical Potential

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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 ◽

Potential Energy Surface ◽

Transition State Theory ◽

Energy Surface ◽

Surface Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

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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

The Journal of Chemical Physics ◽

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 ◽

Variational Transition State Theory ◽

Variational Transition State

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

The Journal of Chemical Physics ◽

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 ◽

Potential Energy Surface ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Many Body ◽

Variational Transition State Theory ◽

Variational Transition State

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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 ◽

Potential Energy Surface ◽

Ab Initio ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Substitution Reactions ◽

Ab Initio And Dft

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A new potential energy surface for the CH3+H2↔CH4+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations

The Journal of Chemical Physics ◽

10.1063/1.453349 ◽

1987 ◽

Vol 87 (12) ◽

pp. 7036-7049 ◽

Cited By ~ 87

Author(s):

Tomi Joseph ◽

Rozeanne Steckler ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Rate Constants ◽

Transition State Theory ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Semiclassical Tunneling

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Generalized transition state theory calculations for the reactions D+H2 and H+D2 using an accurate potential energy surface: Explanation of the kinetic isotope effect

The Journal of Chemical Physics ◽

10.1063/1.439608 ◽

1980 ◽

Vol 72 (6) ◽

pp. 3460-3471 ◽

Cited By ~ 127

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surface ◽

Isotope Effect ◽

Transition State Theory ◽

Kinetic Isotope Effect ◽

Energy Surface ◽

State Theory ◽

Kinetic Isotope

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