Electronic states of the N2+ ion dissociating to the four lowest dissociation limits: Energies, transition dipole moments, and Einstein coefficients.

Abstract

This study presents Born-Oppenheimer energies and transition dipole moments of the 36 lowest electronic states of the N2+ ion as a function of internuclear distance in the interval between 1.5 and 10 bohrs obtained in first-principles calculations. The electronic states are of the total electronic spin S = 1/2, 3/2, and 5/2, dissociating toward to the lowest four N(4S0) + N+(3P), N(2P0) + N+(3P), N(2D0) + N+(3P), and N(4S0) + N+(1D) dissociation limits. Energies of the lowest states, dissociating toward to the N(4S0) + N+(3P) limit, are computed accounting for relativistic corrections. The obtained potential energy curves and the transition dipole moments are employed to compute vibrational energies in these states, vibronic transition dipole moments, and the Einstein coefficients for radiative transitions between the vibronic levels.