Quantum mechanical and RRKM studies of the reactions CH3+ClO→CH3O+Cl and CH3O+Cl→HCHO+HCl Original Research Article

Bimolecular rate coefficients based on variational RRKM theory are calculated for the reaction of methyl radicals with chlorine monoxide and the reaction of methoxy radicals with chlorine atoms. The reaction pathways, established by ab initio calculations, are found to involve the intermediate formation of methyl hypochlorite. Our computations agree well with recent ab initio data on CH3OCl thermal decomposition channels and also the resulting rate coefficients are found in good agreement with the experimental measurements.