THE MRSDCI STUDIES OF 4 LOW-LYING ELECTRONIC STATES OF THE NCO+ MOLECULE

The equilibrium geometries, excitation energies, force constants and vibrational frequencies for the low-lying electronic states X 3-SIGMA-, a 1-DELTA, A 3-PI and 1 1-PI of the NCO+ molecule have been calculated at the MRSDCI level with a double-zeta-plus-polarization basis set. Our calculated excitation energies and vibrational frequencies for these electronic states are in good agreement with experimental data obtained via UV photoelectron spectroscopy of the NCO radical. The electronic transition dipole moment, oscillator strength for the A 3-PI --> X -3-SIGMA- transition, radiative lifetime for the A 3-PI state and the spin properties for the X 3-SIGMA- state are calculated based on the MRSDCI wavefunctions.