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Author(s):   Ng, M.; Mok, D. K. W.; Lee, E. P. F.; Dyke, J. M.
Title:   Rate coefficients of the CF3CHFCF3+H CF3CFCF3+H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths
Journal:   J. Comput. Chem.
Volume:   34
Page(s):   545 - 557
Year:   2013
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013NG/MOK545-557

Reaction:   CF3CHFCF3 + H2 + (CF3)2CF
Reaction order:   2
Temperature:   300 - 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. Several quantum chemical methods and several versions of the transition state theory were tested. Rate constants were calculated for a wide range of temperatures; however, no Arrhenius expressions are given for the k(T) dependences obtained. Instead, k(T) dependences are presented in a graphical format.

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