Stereodynamics from the Stereodirected Representation of the Exact Quantum <b>S</b> Matrix: The Li + HF → LiF + H Reaction

Abstract

In order to investigate the stereodynamics of the Li + HF → LiF + H reaction, the exact quantum mechanical scattering matrix calculated in the |jl〉 (orbital) representation in the total energy range from 0.45 to 0.54 eV is converted into the stereodirected representation (J. Phys. Chem. 1991, 95, 8184) by an orthogonal transformation. Using total angular momentum J = 0 results, the dependence of the reaction probability matrix on the relative orientation of both the reactant and product molecules as well as on the direction of attack and recoil velocity is illustrated and discussed. Formulas are given, relating the exact quantum mechanical stereodynamic properties obtained from both the |jΩ〉 (helicity) and |νΩ〉 (stereodirected) representations of the scattering matrix to the information derived from classical trajectory studies and from experimentally observable polarization parameters.