Theoretical kinetic study of the formation reactions of methanol and methyl hypohalites in the gas phase

ISSN： 1610-2940

Source： Journal of Molecular Modeling, Vol.15, Iss.9, 2009-09, pp. : 1061-1066

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Abstract

CH₃OX molecules (X = H, F, Cl and Br) can be formed in the atmosphere by the CH₃ + OX and CH₃O + X recombination reactions. In the present study the results of a theoretical analysis of the kinetics and thermochemistry of this class of reactions are presented. The molecular properties of the reactants and products were derived from ab initio calculations. The high-pressure limiting rate constants for the recombination reactions were evaluated using a version of the statistical adiabatic channel model. The kinetic equations derived in this study allow a description of the kinetics of the reactions under investigation in the temperature range of 200-500 K.

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