Computational study of the post-transition state dynamics for the OH + CH3OH reaction probed by photodetachment of the CH3O−(H2O) anion

Abstract

Dissociative photodetachment dynamics simulations were conducted to study the CH₃O⁻(H₂O) → CH₃O + H₂O + e⁻ reaction using classical molecular dynamics (MD) and ring-polymer molecular dynamics (RPMD) techniques on two newly formulated neutral potential energy surfaces (PES1 and PES2) by different research groups. While the dissociation dynamics exhibited similarities between classical MD and RPMD, there were noticeable differences in the fluctuation of probability densities for the internal modes due to nuclear quantum effects. Upon comparison of our findings with experimental data concerning the electron binding energy distribution and photofragment relative energy, it suggests that the potential energy landscapes of PES2 are reasonably precise. The time evolution of occupied vibrational states of the H₂O photofragment is presented in this study.