Molecular photoionization. I. Development of a computational method

Abstract

A computational method for calculating photoionization cross sections and photoelectron angular distributions is presented. The method employs a partial wave expansion for the continuum wavefunction to generate a set of coupled radial equations which are solved exactly using a noniterative integral equation technique. In addition, single center expansions are used for the initial and final electronic wavefunctions. The convergence properties of the partial wave expansions are studied for hydrogen molecule–ion where results are presented for a number of different bond lengths. The results reported here are in good agreement with exact calculations for this system. As a result of these preliminary calculations, it appears that the method is capable of handling photoionization calculations for moderately complex molecular systems.