Exact quantum stereodynamics: The steric effect for the Li+HF→LiF+H reaction

Abstract

To study the stereodynamics of atom diatom reactions, we apply the formalism developed by Aquilanti et al. [J. Phys. Chem. 95, 8184 (1991)]. As a case study the prototype Li+HF→LiF+H reaction at zero total angular momentum J is considered. For this reaction we calculated the scattering SJ-matrix in the standard |lj〉 representation and transformed it into a stereodirected representation. In this way it is possible to investigate the effect on the reaction probability of the orientation of the target HF molecule with respect to Li attack. In the investigated collision energy range (0.45–0.54 eV) propensity is found for Li attack on the side of H atom.