Quantum and quasiclassical reactive scattering of O(1D)+HCl using an ab initio potential

We report quasiclassical trajectory and quantum wavepacket calculations for the reaction of O(1D)+HCl using a recent ab initio potential energy surface. The quantum calculations, done only for zero total angular momentum and HCl(v=j=0), agree well with corresponding trajectory results in terms of total reactivity and the ClO/OH branching ratio. Quasiclassical trajectory cross-sections to final vibrational states of the OH and ClO products, the ClO/OH branching ratio, and the ClO translational energy distribution at one collision energy are also reported. The latter two quantities are compared with results of recent molecular beam experiments.