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

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.