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Author(s):   Canneaux, S.; Hammaecher, C.; Cours, T.; Louis, F.; Ribaucour, M.
Title:   Theoretical Study of H-Abstraction Reactions from CH3Cl and CH3Br Molecules by ClO and BrO Radicals
Journal:   J. Phys. Chem. A
Volume:   116
Page(s):   4396 - 4408
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012CAN/HAM4396-4408

Reaction:   CH3Cl + ClO·CH2Cl + HOCl
Reaction order:   2
Temperature:   300 - 2500 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. Rate constants for individual temperatures are presented in a tabular format. However, values of the rate constant are given only separately for two different configurations of the transition state, cis and trans. No values or Arrhenius expressions are given for the overall thermal rate constant.

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