An ab initio/RRKM study of the reaction mechanism and product branching ratios of CH3OH+ and CH3OH++ dissociation

Abstract

Regarding CH3OH+ and CH3OH++, theoretical calculations have used a variety of methods to describe geometric structures and potential energy surfaces. Rice–Ramsperger–Kassel–Marcus (RRKM) theory has been applied to compute the rate constants and product branching ratios of various channels on potential energy surfaces. The dissociate ions produced from CH3OH+ include CH2+, HCOH+ and CH2OH+, whereas H+, H2+, H3+, COH+/HCO+, and CH3O+ fragments are generated from CH3OH++. By roaming, we imply that a neutral hydrogen molecule fragment explores relatively flat regions of the intrinsic reaction coordinate calculations from the minimum energy path.