THEORETICAL-STUDIES OF SEVERAL ELECTRONIC STATES OF THE NF2+ ION

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 NF2+ ion have been calculated at the MRSDCI level with a double zeta plus polarization basis set. Our calculation excitation energies for X 1A1-->B-1(1) and X 1A1-->B-3(1) and vibrational frequency values for the X 1A1 and B-3(1) states are in agreement with available experimental data obtained via photoelectron spectroscopy of the NF2 radical. 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.