Structures and stabilities of some neutral and anionic (NO)(n)H-m based compounds (n=2-8, m=0-2)

Artikel i vetenskaplig tidskrift, 1997

Structures and stabilities of various neutral and anionic (NO)nHm (n = 2-8, m =0-2) based molecules which display diaza bonds are determined. By taking the oxygen biradical resonance in ON=NO as the chemical building unit, some understanding of the bindings in these systems is obtained. The calculations employ the gradient corrected hybrid density functional theory approach Becke3LYP. For some of the species 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)n clusters appear as either stable or metastable intermediates.