Nonadiabatic transition state theory and multiple potential energy surface molecular dynamics of infrequent events

The Journal of Chemical Physics ◽

10.1063/1.470162 ◽

1995 ◽

Vol 103 (19) ◽

pp. 8528-8537 ◽

Author(s):

Sharon Hammes‐Schiffer ◽

John C. Tully

Keyword(s):

Molecular Dynamics ◽

Potential Energy ◽

Transition State ◽

Potential Energy Surface ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Nonadiabatic Transition

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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 ◽

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 ◽

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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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 ◽

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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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 ◽

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 ◽

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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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 ◽

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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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 ◽

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 ◽

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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Ab initio1A′ ground potential energy surface and transition state theory kinetics study of the O(1D)+N2O→2NO, N2+O2(a 1Δg) reactions

The Journal of Chemical Physics ◽

10.1063/1.1398101 ◽

2001 ◽

Vol 115 (15) ◽

pp. 7015-7031 ◽

Author(s):

Miguel González ◽

Rosendo Valero ◽

Josep Maria Anglada ◽

R. Sayós

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surface ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Kinetics Study ◽

Ground Potential

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