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Author(s):   Rangel, C.; Navarrete, M.; Corchado, J.C.; Espinosa-Garcia, J.
Title:   Potential energy surface, kinetics, and dynamics study of the Cl+CH4 -> HCl+CH3 reaction
Journal:   J. Chem. Phys.
Volume:   124
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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