Abstract

We calculated the geometry and vibrational frequencies of the ground 1A 1 and first excited 3B 1 states of SiF 2 by local and gradient corrected density functional methods. Further, we have determined the geometry, adiabatic and vertical excitation energies of SiF 2 in 3A 2 and 3B 2 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.

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