Mode specificity dynamics of prototypical multi-channel H+CH3OH reaction on globally accurate potential energy surface

Abstract

The H+CH3OH reaction, which plays an important role in combustion and the interstellar medium, presents a prototypical system with multiple channels. In this work, mode specific dynamics of different product channels is investigated theoretically on a recently developed reliable potential energy surface based on a large number of data points calculated at the level of UCCSD(T)-F12a/AVTZ. It has been demonstrated that vibrational excitations of the O-H stretching motion, the torsional motion, the C-H stretching vibrations, show different influences on the four product channels, H2+CH3O, H2+CH2OH, H2O+CH3, and H+CH3OH. This work is helpful for understanding the mode-specific dynamics and controlling the competition for complicated reactions with multiple product channels.