Using the quasi-classical trajectory method to study the F + H2 and its isotopic variants: Vector correlations

摘要

The vector correlations between products and reagents for the reactions F + HH → HF + H, F + HD → HF + D and F + HT → HF + T, have been investigated using the quasi-classical trajectory (QCT) method on the Stark-Werner (SW) ab initio potential energy surface. The distribution P(θ_r) of angle between k′ and j′, the distribution P(φ_r) of dihedral angle denoting k-k′-j′ correlation are calculated. The polarization dependent generalized differential cross sections have also been studied. The evident influence of isotope substitution on the product polarization is revealed. This effect may be derived from the different mass factor of the three reactions and the barrier height of the F + H_2 PES.