Theoretical study of stereodynamics for reaction O(³P)+HCl

The vector correlation between products and reagents for reaction O( ³P)+HCl→OH+Cl is studied using a quasi-classical trajectory (QCT) method on the benchmark potential energy surface of the ground ³A″ state [Ramachandran and Peterson, J. Chem. Phys. 119(2003)9550]. The generalised differential cross section (2π/σ) (dσ₀₀/dw_t) is presented in the centre of mass frame. The distribution of dihedral angles, P(φ_r), and the distribution of angles between k and j′, P(θ_r), are calculated. The influence of the collision energy and the influence of the reagent rotation and vibration on the product polarization are studied in the present work. The calculated results indicate that the rotational polarization of the product molecule is almost independent of collision energy but sensitive to the reagent rotation and vibration.