Ab initio potential and variational transition state theory rate constant for H‐atom association with the diamond (111) surface

Pascal de Sainte Claire; Philippe Barbarat; William L. Hase

doi:10.1063/1.467687

Ab initio potential and variational transition state theory rate constant for H‐atom association with the diamond (111) surface

The Journal of Chemical Physics ◽

10.1063/1.467687 ◽

1994 ◽

Vol 101 (3) ◽

pp. 2476-2488 ◽

Cited By ~ 18

Author(s):

Pascal de Sainte Claire ◽

Philippe Barbarat ◽

William L. Hase

Keyword(s):

Transition State ◽

Ab Initio ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

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Anharmonic Semiclassical Variational Transition-State Theory Rate Constant Model for H Atom Association with Different Sites on the Diamond {111} Surface†

The Journal of Physical Chemistry A ◽

10.1021/jp003826w ◽

2001 ◽

Vol 105 (11) ◽

pp. 2453-2457 ◽

Cited By ~ 1

Author(s):

Kihyung Song ◽

William L. Hase

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

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Thermal rate constant for hydrogen atom + methyl radical .fwdarw. methane recombination. 3. Comparison of experiment and canonical variational transition state theory

Journal of the American Chemical Society ◽

10.1021/ja00244a010 ◽

1987 ◽

Vol 109 (10) ◽

pp. 2916-2922 ◽

Cited By ~ 83

Author(s):

William L. Hase ◽

Sandra L. Mondro ◽

Ronald J. Duchovic ◽

David M. Hirst

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Methyl Radical ◽

Variational Transition State Theory ◽

Thermal Rate Constant ◽

Variational Transition State

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Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent

The Journal of Chemical Physics ◽

10.1063/1.1409953 ◽

2001 ◽

Vol 115 (18) ◽

pp. 8460-8480 ◽

Cited By ~ 42

Author(s):

Robin P. McRae ◽

Gregory K. Schenter ◽

Bruce C. Garrett ◽

Zoran Svetlicic ◽

Donald G. Truhlar

Keyword(s):

Proton Transfer ◽

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

Polar Solvent ◽

State Theory ◽

Variational Transition State Theory ◽

Theory Evaluation ◽

Variational Transition State

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Canonical variational transition state theory for a radical combination reaction on ab initio potential energy surfaces: H+CH3

The Journal of Chemical Physics ◽

10.1063/1.449019 ◽

1985 ◽

Vol 83 (9) ◽

pp. 4511-4515 ◽

Cited By ~ 29

Author(s):

James F. LeBlanc ◽

Philip D. Pacey

Keyword(s):

Potential Energy ◽

Transition State ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Energy Surfaces ◽

Variational Transition State

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Ab initio variational transition‐state‐theory reaction‐rate calculations for the gas‐phase reaction H+HNO→H2+NO

The Journal of Chemical Physics ◽

10.1063/1.463501 ◽

1992 ◽

Vol 97 (10) ◽

pp. 7287-7296 ◽

Cited By ~ 49

Author(s):

Maribel R. Soto ◽

Michael Page

Keyword(s):

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Phase Reaction ◽

Variational Transition State Theory ◽

Gas Phase Reaction ◽

Variational Transition State

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Interpolated variational transition-state theory and semiclassical tunneling calculations of the rate constant of the reaction hydroxyl + ethane at 200-3000 K

The Journal of Physical Chemistry ◽

10.1021/j100054a023 ◽

1994 ◽

Vol 98 (3) ◽

pp. 875-886 ◽

Cited By ~ 46

Author(s):

Vasilios S. Melissas ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Semiclassical Tunneling ◽

Variational Transition State

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Variational Transition-State Theory Rate Constant Calculations with Multidimensional Tunneling Corrections of the Reaction of Acetone with OH

The Journal of Physical Chemistry A ◽

10.1021/jp021181p ◽

2002 ◽

Vol 106 (48) ◽

pp. 11760-11770 ◽

Cited By ~ 22

Author(s):

Laura Masgrau ◽

Àngels González-Lafont ◽

José M. Lluch

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Multidimensional Tunneling ◽

Variational Transition State

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Reaction path and variational transition state theory rate constant for Li++H2O→Li+(H2O) association

The Journal of Chemical Physics ◽

10.1063/1.450088 ◽

1986 ◽

Vol 84 (7) ◽

pp. 3783-3787 ◽

Cited By ~ 23

Author(s):

Sandra L. Mondro ◽

Scott Vande Linde ◽

William L. Hase

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

Reaction Path ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

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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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Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH4 at 223–2400 K

The Journal of Chemical Physics ◽

10.1063/1.465401 ◽

1993 ◽

Vol 99 (2) ◽

pp. 1013-1027 ◽

Cited By ~ 80

Author(s):

Vasilios S. Melissas ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

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