QCT Calculations of Reactions of F+LiH→LiF+H and F+LiD→LiF+D: Product Polarization and Isotope Effects

Abstract

Using the quasi-classical trajectory (QCT) method, the product polarization at the collision energy of 46 kcal/mol is investigated for the reactions of F+LiH (v = 0, j = 0)→LiF+H and F+LiD (v = 0, j = 0)→LiF+D on the 2A′ ground state potential energy surface (PES)[J. Chem. Phys. 106(1997)1013]. The distribution of P(θr), which represents the K and J′ correlation, the dihedral angle distribution of K−K′ − J′ P(ϕr), the angular distribution P(θr, ϕr) and the four PDDCSs[(2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt), (2π/σ)(dσ21−/dωt)] are presented and discussed. In addition, isotope effects are investigated. The results indicate that at the collision energy of 46 kcal/mol, with isotopic mass substitution, the orientation degree of LiF perpendicular to the scattering degree becomes stronger while the polarization degree of LiF perpendicular to K keeps almost changeless. In addition, the angular distribution of LiF strongly prefers forward scattering.