Ab initio study of low-lying electronic states of the N +3 ion

Abstract

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