Quantum dynamics on S(1D) + H2 reaction: effect of orientation and rotation

Abstract

Time-dependent quantum mechanical wave packet calculations have been carried out to study the effect of orientation and rotation of the hydrogen molecule on the reaction S (1D) + H2(X1 Σ + )(v = 0, j = 0–3) → SH(X2 Π) + H(2S) using the double many-body expansion (DMBE)/complete basis set (CBS) potential energy surface (PES) by Song and Varandas [J. Chem. Phys. 130, 134317 (2009)]. Reaction probability and integral cross section values were calculated over a range of collision energy values. The cross section values are compared with the experimental values as well as with the other quantum mechanical results. Our calculation shows that reaction probability values strongly depend on the orientation and rotation of the hydrogen molecule. It was also found that rotational excitation of H2 molecule significantly enhances integral reaction cross section values contrary to earlier reported quasi-classical trajectory calculation results.