∆SCF Dyson Orbitals and Pole Strengths from Natural Ionization Orbitals

14 December 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The calculation of photoionization cross-sections can play a key role in spectral assignments using modeling and simulation. In this work, we provide formal relationships between pole strengths, which are proportional to the photoionization cross-section, and terms related to the Natural Ionization Orbital model for Delta-SCF calculations. A set of numerical calculations using the developed models is carried out. Pole strength values computed using the two approaches developed for Delta-SCF calculations demonstrate excellent agreement with an electron propagator theory model.


photoelectron spectroscopy
Dyson orbitals
Natural Ionization Orbitals
pole strenth
Photoionization Cross Section

Supplementary materials

Supporting Info


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