Orthogonalized-plane-wave approximation in the calculation of photoionization cross sections of molecules

Abstract

The physical bases of the OPW approximation in the calculation of molecular photoionization cross sections are considered in terms of the scattering theory, and the ways of improving the calculation within the framework of OPW approximation are discussed. Numerical calculations are done on several molecules by the ordinary OPW method and by its modifications using the bound orbitals obtained by ab initio SCFMO calculations with gaussian basis set.