Theoretical analysis of the triplet excited states of difluorosilylene. A density functional study

We calculated the geometry and vibrational frequencies of the ground 1A1 and first excited 3B1 states of SiF2 by local and gradient corrected density functional methods. Further, we have determined the geometry, adiabatic and vertical excitation energies of SiF2 in 3A2 and 3B2 states. We have also simulated the vibrational fine structure of the emission and absorption spectrum based on Frank Condon principles between the ground and first triplet and singlet excited states. The results of the calculations is compared to the available experimental and theoretical data.