Influence of collision energy on the axial polarization of product molecule for reaction F + HO → HF + O

Abstract

Quasi-classical trajectory (QCT) calculations are performed for the reaction F + HO(0,0) → HF + O based on the adiabatic potential-energy surface (PES) of the 13A′′ triplet state. The product molecule axial alignment factor <P2 (A · k)> as a function of collision energy, the distribution P(α) of the angle between k and A, the distribution P(β) of the dihedral angle denoting k – k′ – A correlation, and the angular distribution P(α, β) of the product rotational vectors in the form of polar plots have been calculated in the center-of-mass (CM) frame, respectively. The effects of collision energy and PES on the polarization of the product molecule HF axis vectors A are revealed, which provides the theoretical foundation for the relative experiment.