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Author(s):   Mousavipour, S.H.; Homayoon, Z.
Title:   A Theoretical Study on the Kinetics of Disproportionation Versus Association Reaction of CH3 + C2H5
Journal:   J. Phys. Chem. A
Volume:   107
Page(s):   8566 - 8574
Year:   2003
Reference type:   Journal article
Squib:   2003MOU/HOM8566-8574

Reaction:   ·C2H5 + ·CH3CH4 + C2H4
Reaction order:   2
Temperature:   200 - 2500 K
Rate expression:   1.63x10-12 [cm3/molecule s]
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is high pressure limit
Comments:   The authors studied the CH3 + C2H5 system using theoretical methods. Potential energy surfaces were explored by UMP2, CAS, QCISD, and DFT methods. Stationary point energies were calculated by CASMP2, B3LYP, MP4SDTQ, and QCISD methods. Canonical variational transition-state theory and microcanonical variational RRKM calculations were used to locate the position of bottleneck for the association reaction of methyl and ethyl radicals. The pressure dependency of the rate constants for dissociation of propane and association of methyl and ethyl radicals was examined using RRKM methods. Conventional transition-state theory was used to calculate the rate constant for CH3 + C2H5 = CH4 + C2H4 in the temperature range of 200-2500 K.

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