Stability and energetics of metastable molecules: tetraazatetrahedrane (N4), hexaazabenzene (N6), and octaazacubane (N8)

Abstract

By use of ab initio self-consistent field (SCF), coupled-cluster, and many-body perturbation theory (MBPT) methods, the potential nitrogen molecules, tetrahedral N 4 and octahedral N 8 , are found to be metastable, corresponding to local minima on their respective potential energy surfaces. Barriers to unimolecular dissociation appear to be large enough that the unknown molecules could be formed. Three additional N, structures (C s , C 2v , and D 2h ) are also found