STRUCTURES AND STABILITIES OF SOME NEUTRAL AND ANIONIC (NO)(N)H-M BASED COMPOUNDS (N=2-8, M=0-2)

Structures and stabilities of various neutral and anionic (NO)(n)H-m ( n = 2-8, m = 0-2) based molecules which display diaza bonds are determ ined. By taking the oxygen biradical resonance in (ON)-O-.=NO. as the chemical building unit, some understanding of the bindings in these sy stems is obtained. The calculations employ the gradient corrected hybr id density functional theory approach Becke3LYP. For some of the speci es single point correlated ab initio electronic structure calculations were performed by means of the CASPT2 method. Connections are made to experimental findings at surfaces, where (NO), clusters appear as eit her stable or metastable intermediates.