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Author(s):   Sellevag, S.R.; Nyman, G.; Nielsen, C.J.
Title:   Study of the carbon-13 and deuterium kinetic isotope effects in the Cl and OH reactions of CH4 and CH3Cl
Journal:   J. Phys. Chem. A
Volume:   110
Page(s):   141 - 152
Year:   2006
Reference type:   Journal article
Squib:   2006SEL/NYM141-152

Reaction:   CH2D2 + ·Cl → Products
Reaction order:   2
Reference reaction:   CH4 + ·Cl·CH3 + HCl
Reference reaction order:   2
Temperature:   200 - 1500 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry 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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