Electron propagator theory calculations of molecular photoionization cross sections: The first-row hydrides

Together with ionization potentials, cross sections provide valuable information for the interpretation of photoelectron spectra. We have developed a, program to perform ab initio calculations of photoionization cross sections within the electric dipole approximation using electron. propagator theory. Applications to the first-row hydrides CH4, NH3, H2O, and HF, using several approximations for the propagator self-energy and the plane-wave and orthogonalized-plane-wave approximations to represent the photoelectron, as well as comparison to experimental data, are presented. This program is implemented within the quantum chemistry package GAUSSIAN. (C) 2004 American Institute of Physics.