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

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(θ_r), which represents the K and J' correlation, the dihedral angle distribution of K−K'-J' P(φ_r), the angular distribution P(θ_r,φ_r) and the four PDDCSs(2π/σ)(dσ₀₀/dω_t), (2π/σ)(dσ₂₀/dω_t), (2π/σ)(dσ₂₂₊/dω_t), (2π/σ)(dσ₂₁₋/dω_t) 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.