SEMICLASSICAL INITIAL-VALUE THEORY FOR DISSOCIATION DYNAMICS

A time-dependent initial value semiclassical propagator is developed a nd applied to dissociation dynamics. Numerically implementable formula s are given for computing detailed dissociation dynamics and photofrag mentation matrix elements. The method is applied to the study of two- and three-dimensional HOH/HOD photodissociation in the (A) over tilde state. In the two-dimensional case, results obtained by a grid-based n umerical integration method using relatively few classical trajectorie s show very good agreement with known quantum results. The three-dimen sional study uses a stationary-phase Monte Carlo approach to computing dissociation cross sections. In this case a comparison with exact qua ntum calculations shows only qualitative agreement. (C) 1997 American Institute of Physics.