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Author(s):   Wang, L.; Liu, J.Y.; Li, Z.S.; Sun, C.C.
Title:   DFT and ab initio dual-level direct dynamics studies on the reactions of fluorine atom with HOCl and HOBr
Journal:   J. Phys. Chem. A
Volume:   109
Page(s):   9123 - 9128
Year:   2005
Reference type:   Journal article
Squib:   2005WAN/LIU9123-9128

Reaction:   HOBr + ·F·OH + BrF
Reaction order:   2
Temperature:   200 - 2000 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. Rate constants were calculated for a wide range of temperatures; however, no Arrhenius expression is given for the k(T) dependence of individual channels. Instead, rate constants are presented in a tabular format. Arrhenius expression is given only for the overall reaction (sum of two channels).

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