An ab Initio Study of NenN2+ Clusters (1 < n < 3)

Ab initio calculations at Hartree−Fock and post-Hartree−Fock levels are used to investigate the energies and geometries of the Ne n N 2 + clusters, with n = 1−3. The complexes are found to be bound versus N 2 + and neon atoms. The complexes featuring one and two neon atoms are linear, while at Hartree−Fock level, the complex with three neon atoms is the most stable in the conformation in which the neon atoms are positioned around one nitrogen.