Green's-function calculations on the valence ionization spectra of cyclopropene, diazirine, dioxiran and thiiran

Abstract

The valence ionization spectra of the four three-membered ring molecules cyclopropene, diazirine, dioxiran and thiiran have been calculated by two complementary ab initio many-body Green's-function methods. Accurate theoretical ionization energies are given for the outer valence orbitals. For the orbitals of higher binding energy the characteristic breakdown of the single-particle picture of ionization is predicted by the calculations.