LOW-ENERGY SATELLITE LINES IN PHOTOELECTRON-SPECTRA - HOW LOW IS IT POSSIBLE

Low energy satellite lines are studied for diamino-s-tetrazine, for molecules consisting of a fused six- and five-membered ring containing N and/or O atoms in the rings and substituted by NH2 and NO2 groups and for Se3. The ionization spectra are calculated by an ab initio Green's function method including in this way the effects of electron correlation and relaxation. For the organic molecules studied here a charge transfer mechanism which screens the hole appears to be operative. This leads to satellite lines which are found only about 2eV above threshold. For Se3 satellite lines are found at the ionization threshold but in a higher order theory they are calculated at higher energies. © 1990.