Study of the H+HS reaction on a newly built potential energy surface using the quasi-classical trajectory method

Abstract

The quasi-classical trajectory (QCT) method is used to study the H+HS reaction on a newly built potential energy surface (PES) of the triplet state of H2S (3A″) in a collision energy range of 0–60 kcal/mol. Both scalar properties, such as the reaction probability and the integral cross section (ICS), and the vector properties, such as the angular distribution between the relative velocity vector of the reactant and that of the product, etc., are investigated using the QCT method. It is found that the ICSs obtained by the QCT method and the quantum mechanical (QM) method accord well with each other. In addition, the distribution for the product vibrational states is cold, while that for the product rotational states is hot for both reaction channels in the whole energy range studied here.