ADVANCED GREEN’S FUNCTIONS AND DENSITY FUNCTIONAL APPROACH TO VIBRATIONAL STRUCTURE IN THE PHOTOELECTRON SPECTRA OF DIATOMIC MOLECULE

Abstract

The advanced combined theoretical approach to vibrational structure in photoelectron spectra of diatomic molecules, which is based on the density functional theory (DFT) and the Green’s-functions approach, is used for quantitative treating the diatomic photoelectron spectra. The density of states, which describe the vibrational structure in photoelectron spectra, is defined with the use of combined DFT-Green’s-functions approach and is well approximated by using only the first order coupling constants in the one-particle approximation. Using the DFT theory leads to significant simplification of the calculation.