Journal of Physical Chemistry, Vol.100, No.28, 11566-11568, 1996
An Ab-Initio Study of Nenn2+ Clusters (1-Less-Than-N-Less-Than-3)
Ab initio calculations at Hartree-Fock and post-Hartree-Fock levels are used to investigate the energies and geometries of the NenN2+ 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.
Keywords:ION