THEORETICAL-STUDIES OF THE ELECTRONIC-SPECTRUM OF SIF2

The equilibrium geometries, excitation energies, force constants and vibrational frequencies for several low-lying electronic states X (1)A(1), B-3(1), B-1(1), (3)A(2), (1)A(2), B-3(2) and B-1(2) of SiF2 have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our calculated equilibrium geometries for the X (1)A(1) and B-1(1) states, excitation energies for the X (1)A(1)-->B-3(1), X (1)A(1)-->B-1(1) and X (1)A(1)-->B-1(2) transitions and vibrational frequencies for the X (1)A(1), B-3(1) B-1(1) and B-1(2) states are in good agreement with available experimental data. The electronic transition dipole moments, oscillator strengths for the B-1(1)-->X (1)A(1) and B-1(2)-->X (1)A(1) transitions,radiative lifetimes for the B-1(1) and B-1(2) states are calculated based on the MRSDCI wavefunctions.