Ab Initio and Variational Transition-State Theory Study of the CF3CF2OCH3+ OH Reaction Using Integrated Methods: Mechanism and Kinetics

The Journal of Physical Chemistry A ◽

10.1021/jp021700o ◽

2003 ◽

Vol 107 (10) ◽

pp. 1618-1626 ◽

Author(s):

J. Espinosa-García

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Integrated Methods ◽

Mechanism And Kinetics ◽

Variational Transition State

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Mechanism and kinetics of the n-propyl bromide and OH reaction using integrated ab initio methods and variational transition-state theory

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.04.019 ◽

2004 ◽

Vol 679 (3) ◽

pp. 207-224 ◽

Author(s):

C. Rangel ◽

M. Navarrete ◽

J.C. Corchado ◽

J. Espinosa-Garcı́a

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Ab Initio Methods ◽

Variational Transition State Theory ◽

Mechanism And Kinetics ◽

Kinetics Of ◽

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 ◽

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 ◽

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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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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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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Dynamics of singlet biradicals. Application of ab initio variational transition state theory to the fragmentation of tetramethylene

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(88)80399-3 ◽

1988 ◽

Vol 163 ◽

pp. 331-341 ◽

Author(s):

Charles Doubleday ◽

Michael Page ◽

James W. McIver

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

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Thermal Rate Coefficients via Variational Transition State Theory for the Unimolecular Decomposition/Isomerization of 1-Pentyl Radical: Ab Initio and Direct Dynamics Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp034843z ◽

2003 ◽

Vol 107 (41) ◽

pp. 8607-8617 ◽

Author(s):

Luminita C. Jitariu ◽

Lee D. Jones ◽

Struan H. Robertson ◽

Michael J. Pilling ◽

Ian H. Hillier

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients ◽

Unimolecular Decomposition ◽

Variational Transition State Theory ◽

Direct Dynamics ◽

Variational Transition State

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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 ◽

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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Radical addition to HNO. Ab initio reaction path and variational transition state theory calculations for H+HNO→H2NO and H+HNO→HNOH

The Journal of Chemical Physics ◽

10.1063/1.465700 ◽

1993 ◽

Vol 99 (10) ◽

pp. 7709-7717 ◽

Author(s):

Michael Page ◽

Maribel R. Soto

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

Reaction Path ◽

State Theory ◽

Radical Addition ◽

Variational Transition State Theory ◽

Variational Transition State

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Ab initio Variational Transition State Theory and Master Equation Study of the Reaction (OH)3SiOCH2 + CH3 ⇌ (OH)3SiOC2H5

Zeitschrift für Physikalische Chemie ◽

10.1515/zpch-2014-0640 ◽

2015 ◽

Vol 229 (5) ◽

Author(s):

Daniel Nurkowski ◽

Stephen J. Klippenstein ◽

Yuri Georgievskii ◽

Marco Verdicchio ◽

Ahren W. Jasper ◽

...

Keyword(s):

Transition State ◽

Ab Initio ◽

Master Equation ◽

Rate Constants ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Variational Transition State Theory ◽

Reaction Rate Constants ◽

Variational Transition State

AbstractIn this paper we use variable reaction coordinate variational transition state theory (VRC-TST) to calculate the reaction rate constants for the two reactions, R1: (OH)

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