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Author(s):   Espinosa-Garcia, J.; Bravo, J.L.; Rangel, C.
Title:   New analytical potential energy surface for the F(2P)+CH4 hydrogen abstraction reaction: Kinetics and dynamics
Journal:   J. Phys. Chem. A
Volume:   111
Page(s):   2761 - 2771
Year:   2007
Reference type:   Journal article
Squib:   2007ESP/BRA2761-2771

Reaction:   CH2D2 + ·FHF + ·CHD2
Reaction order:   2
Reference reaction:   CH2D2 + ·F → CH2D + DF
Reference reaction order:   2
Temperature:   180 - 500 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 kinetic isotope effect was calculated using transition state theory with tunneling correction. Ratios of rate constants were calculated for a wide range of temperatures; however, no Arrhenius expression is given for the temperature dependence. Instead, ratios of rate constants for individual temperatures are presented in a tabular format.

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