Report on the General Discussion on Future Trends: Theoretical Aspects

Abstract

In contemporary quantum chemistry the term “supermolecule” is used to describe a molecular cluster considered as a single unit, and thus somewhat more generally than the sense in which it appears to have been originally used in the experimental context by K.L. Wolf and co-workers in the 1930’s for an aggregate of coordinatively saturated species (Übermolekül). While the participants at the NATO Advanced Workshop may have found it difficult to agree on a definition appropriate to their interests, they would not, however, have considered species such as, for example, (NH₃)₃ or (NO)₂ to be relevant. The difference is one of function — the aggregates of concern are those which perform physico-chemical functions such as energy or electron transfer, enhanced mass transfer rates through membranes, etc. This is an area of great interest for basic theoretical and experimental research; clearly, however, the possibility of producing useful devices which will harness physical and chemical processes at the molecular level is a strong additional incentive. There is an obvious overlap with the more general area of Molecular Electronics, also a currently rapidly-expanding field.