ABINITIO STUDY OF LOW-LYING ELECTRONIC STATES OF THE SICO RADICAL

The equilibrium geometries, excitation energies, force constants and vibrational frequencies for the low-lying electronic states X-3-SIGMA-, a1-DELTA, A 3-PI and 1 1-PI of the SiCO radical have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our calculated excitation energy for A 3-PI --> X-3-SIGMA- and vibrational frequencies for these two states are in good agreement with experiment. Electronic transition properties for the A 3-PI --> X 3-SIGMA- transition, and the spin properties for the X 3-SIGMA-state are calculated based on the MRSDCI wavefunctions, predicting results in reasonable agreement with available experimental data.