Electronic states of ASF2 and AsF2+

Spectroscopic constants and potential energy curves of 15 electronic states of AsF2 and ASF2+ have been investigated using the complete active space self-consistent field (CASSCF) followed by multireference singles and doubles configuration interaction (MRSDCI) methods that included up to 1.8 million configurations. These states include X 2B1, 4A2, 2A1(I), 2A1(II), 2A2, 2B2(I), 2B2(II), 2B1, 2B1(II) for AsF2 and 1A1, 3B1, and 1B1 for AsF2+. The bond dissociation energies of AsF and AsF2 as well as the adiabatic ionization energy of AsF2 are computed.