Ionization energies of the transition metal diatomics Cu2, Ag2, Cr2, and Mo2: A Green’s function investigation

Abstract

The vertical valence ionization energies of the first and second row transition metal diatomics Cu2, Ag2, Cr2, and Mo2 in their 1Σ+g ground states are calculated by an ab initio Green’s function method which incorporates the effects of electron correlation and relaxation. For the lowest ionization energy the following values are obtained Cu2: 7.78 eV, Ag2: 6.70 eV; Cr2: 6.76 eV, and Mo2: 6.21 eV. The higher lying valence ionization energies corresponding to removal of d electrons are calculated as well. Some conclusions on the applicability of the calculational methods can be derived.