Ab Initio and Density Functional Theory Studies of Tri - nitrogen Atomic Clusters

Ab initioand density functional theory calculations have been carried out on the trinitrogen clusters: N3, N3-and N3+using seven different theoretical methods at 6-311+G* basis set level. The calculated results of the known structures agree well with the experimental values. The stable geometry structures of the experimentally unknown species and their relevant properties have also been obtained. The effect of the calculational methods to the various calculated results (geometrical parameters and the harmonic frequencies and relative stability) of three trinitrogen clusters are compared. The bonding character has been analyzed using the bonding energies and molecular orbital theory.