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 CH(4), NH(3), H(2)O, 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.
Seabra
G M
GM
Department of Chemistry, Kansas State University, 111 Willard Hall, Manhattan, Kansas 66506-3701, USA.
Kaplan
I G
IG
Zakrzewski
V G
VG
Ortiz
J V
JV