HCS(A2A″)-based insights into the effect of vibrational excitation on the reactions C+SH (v = 0–20, j = 0) → S+CH, H+CS

Abstract

The effect of vibrational excitation on reaction C+SH (v = 0–20, j = 0) → S+CH, H+CS is investigated on the excited potential energy surface of HCS(A2A″) by the quasi-classical trajectory method. The obtained reaction probability, total integral cross section (ICS), and the impact parameter show that the influence of vibration excitation presents different characteristics on different reaction channels. The vibrational state-resolved ICSs, differential cross sections as well as two-angle distribution functions P(θr), P(ϕr) of products for different vibrational quantum numbers of reactant are investigated. These results show that (i) the products have obvious forward–backward scattering feature; (ii) for different reactions, the distribution P(θr) varies with vibrational quantum number of reactant; (iii) at high vibrational excitations of the reactant, the insertion mechanism becomes apparent in this reaction, so the product molecules are more positively oriented along the positive direction of the scattering plane.