Quasi-Classical Trajectory Study of Stereodynamics for the O plus HCl→OH plus Cl Reaction

The stereodynamics of the O + HCl -> OH + Cl chemical reaction were carried out with the quasi-classical trajectory method on Peterson ab initio potential energy surface. Four generalized polarization-dependent differential cross sections (2 pi/sigma) (d sigma(00)/d omega(t)), (2 pi/sigma) ( d sigma(20)/d omega(t)), ( 2 pi/sigma) (d sigma(22+)/d omega(t)) and (2 pi/sigma) (d sigma(21-)/d omega(t)), the P(theta(r)) distributions describing the k-j' correlation and the dihedral angle distributions P(phi(r)) describing the k-k'-j' correlation are discussed under two collision energies 31.77 and 51.04 kJ/mol. The distribution of P(theta(r)) shows that the degree of the rotational alignment of the product OH molecule is strong and sensitive to the collision energy. While the distribution of P(phi(r)) indicates that the OH molecule is mainly aligned along y axis and insensitive to the collision energies in the CM frame.