Theoretical study of stereodynamics for the O(3P) + H2 (ν=0-2, j=0) → OH plus H reaction

Studies on the Stereodynamics of the O(P-3) + H-2 reaction have been performed via the Quasi-classical trajectory method (QCT) at collision energy of 34.6 kcal/mol on BMS1 potential energy surface [8] for the lowest 3A '' state. The results of cross-sections are good agreed with the quantum calculation. The distribution of angle between k and j'P(theta(r)) and the dihedral angle distribution P(phi(r)) characterizing the k-k'-j' correlation are calculated and discussed. We also present two polarization dependent generalized differential cross-sections (PDDCSs) (2 pi/sigma)(d sigma(00)/d omega(t))and (2 pi/sigma)(d sigma(20)/d omega(t)) in the center of mass frame. Furthermore, the influence of reagent vibrational excitation on the product vector properties has also been studied in the present work. The results indicate that the vector properties are sensitively affected by vibrational excitation. (C) 2009 Elsevier B. V. All rights reserved.