AB-INITIO STUDY OF THE ELECTRONIC-SPECTRUM OF DICHLOROCARBENE CCL2

The equilibrium geometries, excitation energies, force constants and vibrational frequencies for seven low-lying electronic states X 1A1, B-1(1), B-3(1), 1A2, 3A2, B-1(2), and B-3(2), of dichlorocarbene CCl2 have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our calculated equilibrium geometry for the X 1A1 state, excitation energy for X 1A1-->B-1(1) and vibrational frequencies for the X 1A1 and B-1(1) states are in good agreement with experimental data. 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(1) states are calculated using MRSDCI wavefunctions, predicting results in reasonable agreement with experiment