Theoretical studies of several electronic states of the NO –2 anion
Abstract
The equilibrium geometries, excitation energies, force constants and vibrational frequencies for several lowlying electronic states X 1A1, 1B1, 3B1, 1A2, 3A2, 1B2 and 3B2 of the NO–2 anion have been calculated at the MRSDCI level with a double-zeta-plus polarization and diffuse s 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 1B1→ X 1A1 and 1B2→ X 1A1 transitions are calculated based on the MRSDCI wavefunctions.