SUPERATOMS IN THE INTERPRETATION OF SPECTRA

The use of models is a standard tool for scientists to describe the real world by theoretical means, e.g. the well-known atom models help in understanding the chemical interactions of matter. However, some of the details of these interactions, as the bond energy or the bond angle between atoms, may be less relevant than the plain structural relations; such as which atoms are present and which of them are connected. The abstraction of these relations are graphs, and a special subclass of bipartite graphs is used to define certain substructures. Names like "superatom" and "superbond" are attached to them in order to ease the usage in an evironment of chemists. The novel feature of the approach, that the substructures are selected in a particular way so that they can be linked to a full chemical structure is described.