THEORETICAL-STUDIES OF SEVERAL ELECTRONIC STATES OF THE NO2- ANION

The equilibrium geometries, excitation energies, force constants and vibrational frequencies for several low-lying electronic states X 1A1, B-1(1), B-3(1), 1A2, 3A2, B-1(2) and B-3(2) of the NO2- anion have been calculated at the MRSDCI level with a double-zeta-plus polarization and diffuses and p orbital basis set. Our calculated excitation energies and vibrational frequencies for these electronic states are in agreement with available experimental data. Some electronic transition properties for the B-1(1) --> X 1A1 and B-1(2) --> X 1A1 transitions are calculated based on the MRSDCI wavefunctions.