AB-INITIO STUDY OF THE ELECTRONIC-SPECTRUM OF THE SF2 RADICAL

The equilibrium geometries, excitation energies, force constants and vibrational frequencies for several low-lying electronic states X 1A1, B-3(1), B-1(1), 3A2, 1A2, B-3(2) and B-1(2) of SF2 have been calculated at the MRSCDI level with a double-zeta plus polarization basis set. Our calculations indicate that the X 1A1 --> B-1(2) transition may correspond to the X 1A1 --> C band system which lies between 57000 and 60000 cm-1 in the REMPI spectroscopy of SF2. Our calculated equilibrium geometry for the X 'Al state, excitation energies for the X 1A1 --> B-1(1) and X 1A1 --> B-1(2) transitions and vibrational frequencies for the X 1A1 and B-1(1) states are in good agreement with experiment. The electronic transition dipole moments, oscillator strengths for the B-1(1) --> X 1A1 and B-1(2) --> X 1A1 transitions, radiative lifetimes for the B-1(1) and B-1(2) states are calculated using the MRSDCI wavefunctions.