DYNAMIC SCREENING EFFECTS OBSERVED IN THE DEEXCITATION OF CORE ELECTRON EXCITED-STATES IN MOLECULES

The spectator electron screening in the two hole one electron region of the N is deexcitation spectra of aromatic azabenzene molecules is much smaller than the corresponding shifts in linear nitrogen containing molecules like N2 and N2O. While theoretical calculations of this shift based upon calculation for atomic nitrogen predict the correct screening energy for the linear molecules, these calculations are not applicable for the delocalized electronic states in the aromatic molecules. Therefore we present a semiempirical model, based upon data like the ionization energies of the molecule, which predicts the correct screening energies for both, linear and aromatic molecules. © 1990.