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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 + ·OH → Products
Reaction order:
2
Reference reaction:
CH4 + ·OH → ·CH3 + H2O
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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