State-to-state quantum dynamics of F(2P)+HO(2Π)→O(3P)+HF(1Σ+) reaction on 13A′ and 23A′′ surfaces

Abstract

ABSTRACTThe state-to-state dynamics of reaction F + HO() is studied on the potential energy surfaces (PESs) of the and states. The time-dependent wave packet method, which is carried out on the graphics processing units, is used for this accurate calculation. The emphasis is on the exploration of different dynamical behaviours happening on the PESs of two excited states. The obvious vibrational and rotational inversion is found in the state-resolved integral cross section on PES, but the rotational inversion does not appear on PES. Both the total and state-resolved differential cross sections (DCSs) of the reaction on two PESs exhibit the behaviour of sideward and backward scattering, but the backward scattering of is much stronger because of its higher energy barrier, and the sideward scattering is enhanced with the increasing of collision energy. In addition, a multi-peak structure is discovered in the distribution of the product rotational state-resolved integral and DCSs, which is attributed to the quantum interference of the resonance wave functions.