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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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