Electronic states and vibrational frequencies of the triatomic Ga 2N, GaN 2, and their cations and anions

Abstract

The low-lying electronic states of Ga 2N, GaN 2 and the corresponding anions and cations have been investigated using B3LYP, MP2, CCD, complete active space multi-configuration self-consistent field technique (CASSCF) and multi-reference singles + doubles configuration interaction (MRSDCI) calculations. Potential energy surfaces, geometries, energy separations, adiabatic ionization energies, electron affinities, vibrational frequencies, and dissociation energies are computed.