Low-lying electronic states of SF2 and its ions as studied by the MRCI technique

The MRCI computational method was employed to study the low-lying electronic states of SF2, SF2+ and SF2-, which tend to exhibit the multireference character. The geometries of the X 1A1, 1 1A2, 1 1B1 and 2 1B1 states of SF2, the X 2B1, 1 2A1, 1 2A2, 1 2B2, 2 2A1 and 2 2B2 states of SF2+, and the X 2A1, 1 2A2, 1 2B2, 2 2B1, 2 2A2, 1 2Πu, 1 2Σg+, 1 2Πg, 1 2Δu, 1 2Σu+ and 1 2Σu- states of SF2- were obtained using the aug-cc-pVQZ basis set and the corresponding adiabatic excitations energies extrapolated to the complete basis set limit were calculated. The data describing excited states of SF2- were previously unavailable. These results are important for modeling the plasmochemical processes.