Core hole induced charge‐transfer reactions in disubstituted benzenes

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.