The effects of the reagent rotation and vibration excitation on the cross section and product polarization of the reaction H + HS: a quasi-classical trajectory study

The quasi-classical trajectory (QCT) calculation are carried out for both exchange and abstraction processes of the reaction H + HS on a newly constructed high-quality lowest triplet state potential energy surface (³A″) of H₂S. The integral cross section and the product polarization are investigated over the collision energy range of 0.1-2.0 eV for the reagent HS at the different vibrational and rotational states (v = 0 - 3, j = 0 - 3). The QCT-calculated integral cross sections are in good agreement with the previous QM results at the total angular momentum J = 0 as a function of collision energy for the H + HS (v = 0, j = 0) reaction. The detailed study of the dynamics properties for the title reaction is presented. (authors)