Theoretical studies on the potential energy surfaces of the reactions between CH 3 and O 3

Abstract

The mechanisms of the reactions between methyl radical and ozone have been explored via density functional theory B3LYP with 6-31G* and cc-pVTZ basis sets. The obtained geometric parameters at two different basis sets are quite comparable. The energetics have been refined with G3//B3LYP theory. All the possible stationary points along the reaction paths were verified by vibrational analysis at the respective levels. The calculated results accounts for all the product channels.