Electronic states and potential energy curves of SbF2 and SbF2+

The X2B1 ground and the 4A2, 2A1(I), 2A1(II), 2A2, 2B2(I), 2B2(II), 4B1, and 2B1(II) excited states of SbF2 together with the 1A1, 3B1, 1B1 electronic states of the SbF2+ ion have been investigated. We employ relativistic ab initio complete active space self-consisted field (CASSCF) followed by multi-reference singles and doubles configuration interaction (MRSDCI) methods which include up to 1.8 million configurations. The potential energy curves, spectroscopic properties, the adiabatic ionization energy, and the dissociation energies were computed.