State-to-state dynamics of S+(2D) + H2(X1Σg+)(v, j) collision reaction based on the H2S+ (X2A′′)potential energy surface

Abstract

The state-to-state dynamics of the S+(2D) + H2(X1Σg+)(v, j) collision reaction is investigated on the H2S+(X2A″) potential energy surface by using the quasi-classical trajectory (QCT) method. The obtained total integral cross section (ICS) and rate constant of the reaction display obvious vibrational excitation effect. The differential cross sections show the effect of vibrational excitation, collision energy and deep well of potential energy surface. A comparison of the state-to-state ICSs from QCT method with the ones from quantum mechanical method proves the validity of QCT calculations. The further exploration of state-resolved ICSs and rate constants for different vibrational quantum numbers of reactant indicates that (i) the higher rotational state of product is much easier to form; (ii) the width of product molecule excited state distribution is obviously enlarged by the vibrational excitation of reactant.