PRODUCT ROTATIONAL ANGULAR MOMENTUM POLARIZATION IN REACTIONS D + FCl(v = 0,j = 0) → DCl + F, DF + Cl

Abstract

A comparative quasi-classical trajectory study on the product alignment and orientation of reactions D + FCl (v,j) → DCl + F , DF + Cl are carried out on a recently computed 12A′ ground-state surface reported by Deskevich et al. The reaction probabilities, integral and differential cross-sections as a function of collision energy are presented. The differential cross-sections and 〈P2(j′ ⋅ k)〉 are governed by different reaction mechanisms for these two reactions. P(θr) and P(ϕr) distributions of products DCl and DF at four selected collision energies of 5, 10, 16 and 30 kcal/mol indicate that DCl and DF product molecules are not only aligned, but also oriented along y-axis. By comparing the P(θr) and P(ϕr) distributions of reactions H + FCl (v = 0,j = 0) → HCl + F and H + FCl (v = 0,j = 0) → HF + Cl , mass factor has some influence on stereodynamics of the title reactions, but the features of PES should have major influence on the difference between dynamics of reactions D + FCl (v = 0,j = 0) → DCl + F and D + FCl (v = 0,j = 0) → DF + Cl .