Effects of reagent vibration on stereodynamical information of the reaction S( 1D) + H 2( v = 0–3, j = 0) → SH + H

Abstract

Quasiclassical trajectory (QCT) method has been used to investigate stereodynamics of the reaction S( 1D) + H 2 → SH + H on a globally smooth ab initio potential surface of the 1A′ state [10] at a collision energy of 23.06 kcal/mol, with the initial quantum state of reactant H 2 being set for v = 0–3 (vibration quantum number) and j = 0 (rotation quantum number). The PDDCSs (polarized dependent differential cross-sections) and the distributions of P( θ r), P( ϕ r), P ( θ r , ϕ r ) have been presented in this work. The results demonstrate that the products are both forward and backward scattered. As v increases, the backward scattering becomes weaker while the forward scattering becomes stronger. The distribution of P ( θ r ) indicates that the product rotational angular momentum j′ tends to align along the direction perpendicular to the reagent relative velocity vector k, but this kind of product alignment appears weaker when v changes from 0 to 1 and then becomes stronger with v increasing to 3. Furthermore, the distribution of P ( ϕ r ) indicates that the rotational angular momentum vector of the SH product is preferentially oriented along the positive direction of y-axis, and such product orientation becomes stronger with increasing the value of v.