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(D-1) + 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 CIO translational energy distribution at one collision energy are also reported. The latter two quantities are compared with results of recent molecular beam experiments. (C) 1999 Elsevier Science B.V. All rights reserved.