Application of complex L2 functions to the calculation of photodissociation processes

Abstract

A general method is presented which uses complex L2 functions to calculate photodissociation cross sections for interactions that exhibit both resonance and direct scattering behavior. The complex L2 functions are eigenfunctions of a complex Hamiltonian containing an imaginary potential in the asymptotic region of the interaction potential. This calculation is related to the time-dependent wave packet propagation method, with an imaginary potential located in the exit channel of the reaction. Three systems are considered to test this complex L2 approach. Two are one-dimensional (nonreactive) examples of diatomic photodissociation which exhibit direct, and resonant and direct scattering dynamics. The third example is the photodetachment spectra of a three-dimensional system FH−2, which has recently been simulated exactly for zero total angular momentum by Manolopoulos [S. E. Bradforth et al., J. Chem. Phys. 99, 6345 (1993)].