Quasi-classical trajectory approach to the stereo-dynamics of the reaction F + HO → HF + O

Quasi-classical trajectory (QCT) calculations are employed for the reaction F + HO(0,0)→HF + O based on the adiabatic potential energy surface (PES) of the ground 3A″triplet state. The average rotational alignment factor 〈P2(j′·k)〉 as a function of collision energy and the four polarization dependent generalized differential cross sections have been calculated in the center-of-mass (CM) frame, separately. The distribution P(θ r) of the angle between k and j′, the distribution P(ϕ r) of dihedral angle denoting k-k′-j′ correlation, and the angular distribution P(θ r, ϕ r) of product rotational vectors in the form of polar plots are calculated as well. The effect of Heavy-Light-Heavy (HLH) mass combination and atom F’s relatively strong absorbability to charges on the alignment and the orientation of product molecule HF rotational angular momentum vectors j′ is revealed.