Ab Initio Reaction Rate Constants Computed Using Semiclassical Transition-State Theory: HO + H2→ H2O + H and Isotopologues

2011 ◽  
Vol 115 (20) ◽  
pp. 5118-5126 ◽  
Author(s):  
Thanh Lam Nguyen ◽  
John F. Stanton ◽  
John R. Barker
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Rate Constants ◽  
Transition State Theory ◽  
Reaction Rate ◽  
State Theory ◽  
Reaction Rate Constants

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

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)

scholarly journals Application of Transition State Theory to Estimate Diffusion Controlled Bimolecular Reaction Rate Constants.

1981 ◽  
Vol 35b ◽  
pp. 529-531 ◽  
Author(s):  
Vernon D. Parker ◽  
Ann-Marie Eklund ◽  
Toshiaki Nishida ◽  
Curt R. Enzell ◽  
Curt R. Enzell
Keyword(s):  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
Reaction Rate ◽  
Bimolecular Reaction ◽  
State Theory ◽  
Reaction Rate Constants ◽  
Diffusion Controlled

Quantum chemical modelling of reactions in hydrocarbon combustion. Study of the CH4 + O2 reactions

1984 ◽  
Vol 49 (6) ◽  
pp. 1440-1447 ◽  
Author(s):  
Ján Urban ◽  
Viliam Klimo ◽  
Jozef Tiňo
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Rate Constants ◽  
Quantum Chemical ◽  
Transition State Theory ◽  
Saddle Points ◽  
State Theory ◽  
Relative Probability ◽  
Hydrocarbon Combustion ◽  
Chemical Modelling

The rate constants of two alternative reactions, i.e CH4 + O2 → CH2 + H2O2 and CH4 + O2 → CH3 + HOO have been studied by the ab initio and MINDO/3 methods. A preliminary appreciation of the used methods has been done with a selected set of carbene reactions. The characteristics of minima as well as the saddle points on the corresponding reaction paths of both reactions have been found. The discussion of the relative probability of a pathway of the above-mentioned reactions is based on the rate constants determined by the use of transition state theory.

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