SEMICLASSICAL TREATMENT OF CHEMICAL-REACTIONS - EXTENSION TO 3D WAVE-PACKETS

A recently developed method for approximate solution of three-atomic r eactive scattering problems in hyperspherical coordinates [Chem. Phys. 209 (1996) 377] is improved by treating all three internal coordinate s quantum mechanically. The wave function corresponding to these coord inates is represented by a 3D wave packet which is propagated in time simultaneously with the classical equations of motion describing the o verall rotation of the system. The method has been applied to the D H-2 --> HD + H reaction previously studied with related methods. The v ibrationally resolved reaction cross sections obtained are in good agr eement with full quantum results. (C) 1997 Elsevier Science B.V.