The MRSDCI/CIS study of excited electronic states of the SF2 radical

The vertical (Tv) and adiabatic (T0) excitation energies for singlet electronic excited states of the SF2 radical have been calculated by using the multireference single and double excitation configuration interaction (MRSDCI) method and aug-cc-pVTZ basis sets augmented by Rydberg functions. The MRSDCI Tv calculations indicate that the X1A1, 11A2, 11B1, 21B1, 21A2, 21A1, 31B1, 41B1, 31A1, and 11B2 states are the 10 lowest-lying singlet states. Based on the MRSDCI//CIS T0 calculations (using CIS optimized geometries for excited states), the A, B, C, E, F, G, H, and I states of SF2 are assigned to 11B1, 21B1, 31B1, 21A2, 21A1, 31A1, 41B1, and 11B2, respectively.