The H + C2H2(+M) ⇄ C2H3(+M) and H + C2H2(+M) ⇄ C2H5(+M) reactions: Electronic structure, variational transition-state theory, and solutions to a two-dimensional master equation

2004 ◽  
Vol 6 (6) ◽  
pp. 1192-1202 ◽  
Author(s):  
James A. Miller ◽  
Stephen J. Klippenstein
Keyword(s):  
Electronic Structure ◽  
Transition State ◽  
Master Equation ◽  
Transition State Theory ◽  
State Theory ◽  
Two Dimensional ◽  
Variational Transition State Theory ◽  
Variational Transition State

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)

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