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Author(s):   Dehestani, M.; Shojaie, F.
Title:   Multichannel RRKM study on the mechanism and kinetics of the CH3Cl+OH reaction
Journal:   Int. J. Quant. Chem.
Volume:   112
Page(s):   1307 - 1315
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012DEH/SHO1307-1315

Reaction:   CH3Cl + ·OH·CH3 + HOCl
Reaction order:   2
Temperature:   200 - 2000 K
Pressure:  1.01 bar
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   The kinetics and mechanism of the reaction of OH with methyl chloride have been theoretically studied. The potential energy surface for each possible pathway has been investigated by the G2MP2 method. The rate constants for channels leading to several products have been calculated by multichannel-Rice-Ramsperger-Kassel-Marcus (RRKM) theory over a temperature range 200–2000 K. The results show the major channel is hydrogen abstraction mechanism. The results for individual channels are reported in a tabular format, with no Arrhenius expressions given.

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