Time-dependent wave packet state-to-state quantum dynamics study of the abstraction reaction S(3P) + H2(v = 0, j = 0) on 13A″ electronic state

Abstract

The state-to-state quantum dynamics of the abstraction channel of S(3P)+H2(v=0, j=0) reaction is studied on the potential energy surface (PES) constructed by Lv et al. (2012), utilizing the product Jacobi coordinate based time-dependent wave packet method. Reaction probabilities and total integral cross section (ICS) agree well with previous results (Lv et al., 2012) for collision energies ranging from 0.8 to 1.4eV. Results show that total differential cross sections (DCSs) for small collision energies have backward structures, whereas those for large collision energies are sideways peaked. Although the summed-over-all-final-state DCS for single collision energy is smoothly varied, the DCS of the product HS of a selected final state shows strong oscillations. For the selected final state, the opacity function derived by reaction probability multiplied by (2J+1), shows that different mechanisms relevant to several sets of J partial waves lead to the maxima in the differential cross section in the collision process.