Quantum scattering calculations of the O(1D) + HCl reaction using a new ab initio potential and extensions of J-shifting

Abstract

Quantum wave packet calculations of the O(1D)+HCl(v=0,j)→ClO+H,OH+Cl reactions for a range of total angular momentum J and for a number of initial HCl rotational states were carried out. The calculations used a new global potential energy surface based on extensive ab initio calculations. Effective barriers were determined in the three arrangement channels, and from these the relevant rotation constants were determined for use in J- and K-shifting. Thermal rate constants were calculated from 200 to 400 K.