Ab initio calculations on the reaction mechanism for the radical reaction CH3 + ClO

Abstract

The probable reaction mechanism for the reaction of methyl and chlorine monoxide radicals has been studied using the G2MP2 method. Among the six possible pathways, the present calculations show that production of methoxyl radical and chlorine atom, and formaldehyde and hydrogen chloride are the two most significant, and their reaction barriers are very close in energy. Simple RRKM calculations have been performed to compare these two main channels in detail. On the basis of detailed comparison with the experimental results, the present theoretical results are generally considered to be good.