Quantum and quasiclassical reactive scattering of O(D-1)+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 sur face. The quantum calculations, done only for zero total angular momentum a nd HCl (v = j = 0), agree well with corresponding trajectory results in ter ms of total reactivity and the ClO/OH branching ratio. Quasiclassical traje ctory 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 c ompared with results of recent molecular beam experiments. (C) 1999 Elsevie r Science B.V. All rights reserved.