Ab Initio Chemical Kinetics: Converged Quantal Reaction Rate Constants for the D + H2 System

1994 ◽  
Vol 98 (33) ◽  
pp. 8000-8008 ◽  
Author(s):  
Steven L. Mielke ◽  
Gillian C. Lynch ◽  
Donald G. Truhlar ◽  
David W. Schwenke
Keyword(s):  
Ab Initio ◽  
Chemical Kinetics ◽  
Rate Constants ◽  
Reaction Rate ◽  
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)

Measurement of the OH Reaction Rate Constants for CF3CH2OH, CF3CF2CH2OH, and CF3CH(OH)CF3

1999 ◽  
Vol 103 (15) ◽  
pp. 2664-2672 ◽  
Author(s):  
Kazuaki Tokuhashi ◽  
Hidekazu Nagai ◽  
Akifumi Takahashi ◽  
Masahiro Kaise ◽  
Shigeo Kondo ◽  
...  
Keyword(s):  
Rate Constants ◽  
Reaction Rate ◽  
Reaction Rate Constants

scholarly journals PREDICTION OF REACTION RATE CONSTANTS OF HYDROXYL RADICAL WITH ORGANIC COMPOUNDS

2014 ◽  
Vol 59 (1) ◽  
pp. 2252-2259 ◽  
Author(s):  
ZHEN CHEN ◽  
XINLIANG YU ◽  
XIANWEI HUANG ◽  
SHIHUA ZHANG
Keyword(s):  
Hydroxyl Radical ◽  
Organic Compounds ◽  
Rate Constants ◽  
Reaction Rate ◽  
Reaction Rate Constants
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