Electron Propagator Theory for the Calculation of Molecular Electron Binding Energies and Photoionization Intensities

Abstract

Electron propagator theory for the calculation of molecular electron binding energies and photoionization intensities. G. Born and Y. Ohm

High resolution electron momentum spectroscopy of the valence orbitals of water

“…Although of weak intensity, a shake-up band was also very clearly discernable at 27 eV in the valence electronic spectroscopy for chemical analysis (ESCA) spectrum of water recorded by Siegbahn et al, also more than four decades ago [33]. This exceedingly challenging issue was nonetheless most commonly eluded in later theoretical investigations of the ionization spectrum of water [34][35][36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][51]. The existence of these shake-up states has received recently strong support, both experimentally and theoretically, from high resolution synchrotron radiation PES measurements [52], and calculations employing the symmetry adapted cluster configuration interaction (SAC-CI) scheme at the level of the general-R approximation [53].…”

An algebraic operator approach to electronic structure

“…(21) to (22), we make use of the fact that H can be written as a linear combination of operators in our algebra (see Eq. (4)).…”

“…20,21 Lie algebraic methods have also been applied to obtain the energy spectrum of excited states of electronic systems. 22,23 However-as far as the authors are aware-algebra has never been generally applied to the calculation of the electronic ground state energy.…”

Correlated electron propagator theory and applications for open‐shell atoms and molecules

“…3 is a theoretical XPS spectrum for oxygen, with the experimental spectrum of Siegbahn et al [25] traced above for comparison. The cross sections were calculated using a plane-wave approximation for the photoelectron and the correlated Feynman-Dyson amplitudes for the ( N -1)-electron ion as described elsewhere [10,28]. The cross sections were normalized to the 2~, ('TIn,) peak and assigned Lorentzian widths, which were estimated from the experimental spectrum.…”