All-electron Dirac–Fock–Roothaan calculations for the electronic structures of the GdF2 molecule

The linear GdF2 molecule is studied using all-electron Dirac–Fock–Roothaan calculations. The molecule is ionic, having electronic configuration close to F−(2s2.02p5.8)Gd2+(4f7.05d0.66s0.8)F−(2s2.02p5.8). Excited states and positively and negatively ionized states are also calculated. All are described in terms of excitations or ionizations of the Gd2+ ion.