Quantum wave packet dynamics study of the S(3P) + H2 reaction on the lowest SH2(13A′′) state

Abstract

We present the quantum scattering dynamics calculation of the S(3P)+H2 reaction using the time-dependent wave-packet method and a recently reported highly-quality ab initio potential energy surface for the lowest SH2(13A′′) state. Both the centrifugal-sudden (CS) approximation and coupled-channel (CC) cross sections for S(3P)+H2(v=0, j=0) reaction are achieved. In addition, the integral cross sections are calculated for the reactant H2 initially in the first vibrationally excited state and rotationally excited states for the title reaction. It is found that both initial vibrational excitation and rotational excitation enhance the title reaction.