EFFECTS OF ROTATIONAL AND VIBRATIONAL EXCITATION ON THE STEREODYNAMICS OF THE O (D-1) + HCl -> OH plus Cl REACTION

摘要

The stereodynamics of the title reaction on the ground 1 (1)A' potential energy surface (PES) has been studied using quasi-classical trajectory (QCT) method. Collision energy of 6.4 kcal/mol is considered, and vector properties including angular momentum alignment distributions and polarization-dependent differential cross-sections (PDDCS) of the product OH are presented. Furthermore, the influence of reagent rotational excitation and vibrational excitation on the product vector properties has also been studied in the present work. The results indicate that the distribution of the P(theta(r)) and P(phi(r)) are sensitively affected by the rotational and vibrational excitation. The rotational excitation decreases the degree of alignment and orientation, while vibrational excitation increases the degree of alignment and orientation. The PDDCS (2 pi/sigma)(d sigma(20)/d omega(t)) and (2p/sigma)(d sigma(22+)/d omega t) are sensitively influenced by rotational and vibrational excitations, while the PDDCS ((2 pi/sigma)(d sigma(00)/d omega t)) and (2 pi/sigma)(d sigma(21-)/d omega(t)) are not. The preference of forward scattering has been found from the results of PDDCS ((2 pi/sigma)(d sigma(00)/d omega(t))), which is in good agreement with the experimental results.