Rate coefficients of the CF3CHFCF3+ H → CF3CFCF3+ H2reaction at different temperatures calculated by transition state theory withab initioand DFT reaction paths

Journal of Computational Chemistry ◽

10.1002/jcc.23163 ◽

2012 ◽

Vol 34 (7) ◽

pp. 545-557 ◽

Author(s):

Maggie Ng ◽

Daniel K. W. Mok ◽

Edmond P. F. Lee ◽

John M. Dyke

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients ◽

Reaction Paths ◽

Different Temperatures

Download Full-text

Rate Coefficients of the Cl + CH3C(O)OCH3→ HCl + CH3C(O)OCH2Reaction at Different Temperatures Calculated by Transition-State Theory with ab Initio and Density Functional Theory Reaction Paths

The Journal of Physical Chemistry A ◽

10.1021/jp5000864 ◽

2014 ◽

Vol 118 (11) ◽

pp. 2040-2055 ◽

Author(s):

Ronald Chow ◽

Maggie Ng ◽

Daniel K. W. Mok ◽

Edmond P. F. Lee ◽

John M. Dyke

Keyword(s):

Density Functional Theory ◽

Transition State ◽

Ab Initio ◽

Density Functional ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients ◽

Reaction Paths ◽

Functional Theory ◽

Different Temperatures

Download Full-text

Canonical flexible transition-state theory for generalized reaction paths

Faraday Discussions ◽

10.1039/fd9950200065 ◽

1995 ◽

Vol 102 ◽

pp. 65 ◽

Author(s):

Struan H. Robertson ◽

Albert F. Wagner ◽

David M. Wardlaw

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Download Full-text

ChemInform Abstract: The Use of Transition-State Theory to Extrapolate Rate Coefficients for Reactions of O Atoms with Alkanes.

Chemischer Informationsdienst ◽

10.1002/chin.198638116 ◽

1986 ◽

Vol 17 (38) ◽

Author(s):

N. COHEN ◽

K. R. WESTBERG

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients

Download Full-text

The use of transition-state theory to extrapolate rate coefficients for reactions of H atoms with alkanes

International Journal of Chemical Kinetics ◽

10.1002/kin.550230804 ◽

1991 ◽

Vol 23 (8) ◽

pp. 683-700 ◽

Author(s):

N. Cohen

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients

Download Full-text

Global potential energy contour plots for chemical reactions: multiple reaction paths, bifurcations, and applicability of transition-state theory

The Journal of Physical Chemistry ◽

10.1021/j100174a042 ◽

1991 ◽

Vol 95 (21) ◽

pp. 8236-8243 ◽

Author(s):

R. A. Marcus

Keyword(s):

Potential Energy ◽

Transition State ◽

Chemical Reactions ◽

Transition State Theory ◽

State Theory ◽

Reaction Paths ◽

Contour Plots ◽

Download Full-text

Are reaction rate coefficients additive? Revised transition state theory calculations for OH + alkane reactions

International Journal of Chemical Kinetics ◽

10.1002/kin.550230506 ◽

1991 ◽

Vol 23 (5) ◽

pp. 397-417 ◽

Author(s):

N. Cohen

Keyword(s):

Transition State ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Rate Coefficients

Download Full-text

Comparison of variational transition state theory and quantum sudden calculations of three‐dimensional rate coefficients for the reactions D(H)+BrH → DBr(HBr)+H

The Journal of Chemical Physics ◽

10.1063/1.444829 ◽

1983 ◽

Vol 78 (2) ◽

pp. 777-782 ◽

Author(s):

D. C. Clary ◽

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Transition State Theory ◽

Three Dimensional ◽

State Theory ◽

Rate Coefficients ◽

Variational Transition State Theory ◽

Variational Transition State

Download Full-text

Test of variational transition state theory with a large‐curvature tunneling approximation against accurate quantal reaction probabilities and rate coefficients for three collinear reactions with large reaction‐path curvature: Cl+HCl, Cl+DCl, and Cl+MuCl

The Journal of Chemical Physics ◽

10.1063/1.444613 ◽

1983 ◽

Vol 78 (10) ◽

pp. 5981-5989 ◽

Author(s):

D. K. Bondi ◽

J. N. L. Connor ◽

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Transition State Theory ◽

Reaction Path ◽

State Theory ◽

Rate Coefficients ◽

Variational Transition State Theory ◽

Large Curvature ◽

Path Curvature ◽

Variational Transition State

Download Full-text

An Application of Conventional Transition State Theory To Compute High-Pressure Limit Thermal Rate Coefficients for the Reaction: H(D) + O2 .dblharw. H(D)O*2 .dblharw. OH(D) + O

The Journal of Physical Chemistry ◽

10.1021/j100093a020 ◽

1994 ◽

Vol 98 (42) ◽

pp. 10794-10801 ◽

Author(s):

Ronald J. Duchovic ◽

J. David Pettigrew

Keyword(s):

High Pressure ◽

Transition State ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients ◽

Download Full-text

The use of transition-state theory to extrapolate rate coefficients for reactions of oh with alkanes

International Journal of Chemical Kinetics ◽

10.1002/kin.550141206 ◽

1982 ◽

Vol 14 (12) ◽

pp. 1339-1362 ◽

Author(s):

N. Cohen

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients

Download Full-text