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Author(s):   Zhang, H.; Liu, B.; Wang, L.; Li, Z.S.; Liu, J.Y.; Yu, X.Y.; Sun, C.C.
Title:   Ab initio direct dynamic study on the reaction Br atoms with CH3Br
Journal:   Chem. Phys. Lett.
Volume:   420
Page(s):   12 - 17
Year:   2006
Reference type:   Journal article
Squib:   2006ZHA/LIU12-17

Reaction:   CH3Br + Br··CH3 + Br2
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is pressure independent
Comments:   No rate expression given. Ab initio study. QCISD(T)/6-311+G(3df,2p) energies. Used canonical variation transition state theory with small curvature tunneling Two channels k1 CH3Br + Br = CH2Br + HBr DrH=10.9 kcal/mol Ea = 11.7 kcal/mol k2 CH3Br + Br = CH3 + Br2 DrH=22.2 kcal/mol Ea=20.8 kcal/mol First channel dominates. Rate expressions calculated for only first channel.

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