Quasi-classical trajectory investigation on the stereodynamics of Li + DF (v = 1–6, j = 0) → LiF + D reaction

Abstract

In this paper, the stereodynamics of Li + DF → LiF + D reaction is investigated by the quasi-classical trajectory (QCT) method on the 2A′ potential energy surface (PES) at a relatively low collision energy of 8.76 kcal/mol. The scalar properties of the title reaction such as reaction probability and cross section are studied with vibrational quantum number of v = 1–6. The product angular distributions P(θr) and P(φr) are presented in the same vibrational level range. Moreover, two polarization-dependent generalized differential cross sections (PDDCSs), i.e., the PDDCS00 and PDDCS22+ are calculated as well. These stereodynamical results demonstrate sensitive behaviors to the vibrational quantum numbers.