A quasiclassical trajectory study of O(1D)+HCl reactive scattering on an improved ab initio surface

Abstract

We report quasiclassical trajectory calculations for the reaction O(1D)+HCl using a recent modification of the potential of Peterson et al. [J. Chem. Phys. 111, 7446 (1999)] based on extensive additional ab initio calculations. The cross sections and branching ratio for the OH and ClO products are examined for HCl(v=0,j=0) at relative translational energies up to 0.53 eV. Comparisons are made with previous quantum calculations of this reaction using the same potential energy surface. The effects of vibrational and rotational excitation of the diatomic target and of the orientation of the rotational angular momentum on this branching ratio are also investigated.