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 (2\pi/\sigma)(\rm d\sigma_00/\rm d\omega_t) is presented in the centre of mass frame. The distribution of dihedral angles, P(\phi_r), and the distribution of angles between k and j', P(\theta_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.