AB-INITIO STUDY OF NITROGEN-OXYGEN CLUSTERS - N2O3, N4O6, AND N8O12

An ab initio study on three hypothetical nitrogen-oxygen clusters is p resented. The investigated systems are N2O3, N4O6, and N8O12 with high ly symmetric geometries, D-3h, T-d, and O-h symmetry, respectively. Ca lculations were performed at SCF and MP2 level (MP2, for the two small est clusters only). Several basis sets were used, from 3s2p to 4s3p2d1 f, depending on the cluster size. These structures were found to have local minima, with energies very high above the products of a fragment ation reaction (N-2 and O-2). According to these calculations, NO clus ters are potentially interesting as high-energy-density materials.