Exact time-dependent wave packet propagation: Application to the photodissociation of methyl iodide

Abstract

We propose a technique for exact wave packet propagation by a straightforward extension of the semiclassical wave packet propagation procedure. This is an efficient method to calculate photodissociation, Raman, and resonance Raman scattering cross sections. It is applied to the photodissociation of CH3I. The potential surfaces for CH3I are those suggested by Shapiro and Bersohn [J. Chem. Phys. 73, 3810 (1980)]. The results that we obtained by this time-dependent approach differs significantly from those of Shapiro and Bersohn, where a time-independent technique is used to calculate the cross sections.