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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 + ·F → HF + ·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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