Theoretical studies of the electronic spectrum of SiF2

Abstract

The equilibrium geometries, excitation energies, force constants and vibrational frequencies for several low-lying electronic states X 1A1, 3B1, 1B1, 3A2, 1A2, 3B2 and 1B2 of SiF2 have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our calculated equilibrium geometries for the X 1A1 and 1B1 states, excitation energies for the X 1A1 → 3B1, X 1A1 → 1B1 and X 1A1 → 1B2 transitions and vibrational frequencies for the X 1A1, 3B1, 1B1 and 1B2 states are in good agreement with available experimental data. The electronic transition dipole moments, oscillator strengths for the 1B1 → X 1A1 and 1B1 → X 1A1 transitions, radiative lifetimes for the 1B1 and 1B2 states are calculated based on the MRSDCI wavefunctions.