Charge Distribution and Ionization Potential of N8 Isomers

By use of an approximate Self-Consistent Field (SCF) method MRINDO/S, the potential nitrogen molecules, octaazacubane N8 isomers were studied. The N8 isomers considered in the present study belong to the molecular point groups Oh, D2h and C2v respectively. We report their charge distribution and ionization potential of the N8 isomers. The charge distribution was accounted for by making use of Mulliken population analysis.