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Long, B.; Tan, X.-F.; Bao, J.L.; Wang, D.-M.; Long, Z.-W.
Theoretical Study of the Reaction Mechanism and Kinetics of HO2 with XCHO (X = F, Cl)
Int. J. Chem. Kinet.
130 - 139
HC(O)Cl + HO2 → CHCl(OH)OO·
190 - 350
no rate data available
Transition state theory
Rate constant is high pressure limit
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction. Rate constants were calculated for a range of temperatures; however, no Arrhenius expression is given for the k(T) dependence. Instead, rate constants for individual temperatures are presented in a tabular format. In addition, parameters of a non-Arrhenius four-parameter k(T) equation are provided.
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