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Author(s):   Long, B.; Tan, X.-F.; Bao, J.L.; Wang, D.-M.; Long, Z.-W.
Title:   Theoretical Study of the Reaction Mechanism and Kinetics of HO2 with XCHO (X = F, Cl)
Journal:   Int. J. Chem. Kinet.
Volume:   49
Page(s):   130 - 139
Year:   2017
Reference type:   Journal article
Squib:   2017LON/TAN130-139

Reaction:   HC(O)Cl + HO2 → CHCl(OH)OO·
Reaction order:   2
Temperature:   190 - 350 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   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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