ΔSCF Dyson orbitals and pole strengths from natural ionization orbitals
نویسندگان
چکیده
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 section, terms related natural ionization orbital model for ΔSCF calculations. A set numerical calculations developed models is carried out. Pole strength values computed two approaches demonstrate excellent agreement with an electron propagator theory model.
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ژورنال
عنوان ژورنال: Journal of Chemical Physics
سال: 2021
ISSN: ['1520-9032', '1089-7690', '0021-9606']
DOI: https://doi.org/10.1063/5.0040454