Chemical stereodynamics of the [formula omitted] reaction on the two lowest triplet electronic states

Abstract

In this article, we apply the quasi-classical trajectory (QCT) method to study the reaction O ( 3 P ) + H 2 ( ν = 0 , j = 0 ) → OH + H on the 3A′ and 3A″ potential energy surfaces (PESs). Information of the vector correlations revealing the product alignment and orientation on the two different triplet PESs has been provided. The results of the calculations show that the products not only align strongly along the direction perpendicular to reagent initial relative vector k , but also orient along the direction of the negative y-axis, with stronger product polarizations being observed on the 3A″ PES at the collision energy smaller than 24 kcal/mol and on the 3A′ PES at the collision energy bigger than 24 kcal/mol. On both PESs, especially on the 3A″ PES, the products show preference for backward scattering which becomes weaker as collision energy increases.