Molecular Electron Propagator Theory and Calculations

摘要: Publisher Summary This chapter describes that the electron propagator is being employed in molecular theory primarily for calculation of binding energies as well photoionization cross sections and intensities related to various spectrometric processes. The usefulness by no means limited realm energies. All areas spectrometry can be given a unified treatment solution equation motion appropriate yields spectral density function energy differences from which expectation values spectra obtained. reviews some basic definitions introduces notations propagator. decoupling problem stated general methods approximation are discussed using spin orbital basis. direct pole-residue search described implemented. It working equations produce representation emphasis placed on relative lines photoelectron spectra.