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Core hole induced charge‐transfer reactions in disubstituted benzenes
Author(s) -
Ågren Hans
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230228
Subject(s) - chemistry , molecule , molecular orbital , valence (chemistry) , excitation , ionization , acceptor , atomic physics , charge (physics) , spectral line , ionization energy , atomic orbital , core (optical fiber) , core electron , electron transfer , core charge , molecular physics , chemical physics , electron , photochemistry , physics , ion , condensed matter physics , quantum mechanics , organic chemistry , optics
The application of the charge‐transfer concept on core electron ionization in donor–acceptor molecules is analyzed. A single excitation picture, involving the highest occupied and lowest unoccupied molecular orbitals is compared with a full π‐valence orbital active space model. The connections between the notion of charge transfer in donor–acceptor species with the shake‐up picture used for core photoelectron spectra of small molecules and with the dynamical screening concept applied on surface–adsorbate spectra are discussed.