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Title: Potential energy surface, kinetics, and dynamics study of the Cl+CH4 -> HCl+CH3 reaction
Journal: J. Chem. Phys.
Volume: 124
Page(s):
Year: 2006
Reference type: Journal article
Squib: 2006RAN/NAV124306
Reaction:
CH2D2 + ·Cl → Products
Reaction order:
2
Reference reaction:
CH4 + ·Cl → ·CH3 + HCl
Reference reaction order:
2
Temperature:
150 - 2500
K
Rate expression:
no rate data available
Category: Theory
Data type:
Transition state theory
Comments:
Reaction potential energy surface was studied using quantum chemistry and earlier studies and rate constants were calculated using transition state theory with tunneling correction. Kinetic isotope effects were calculated for a wide range of temperatures; however, no anaytical expressions are given. Instead, kinetic isotope effects for individual temperatures are presented in a tabular format.
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