Endeavor physical description

We have seen in the preceding sections that it is possible to explicitly model the molecular energetics and dynamics of a supramolecular assembly. Here, we shall briefly comment on how to calculate physical quantities that can be directly compared with experimentally measured observables, which is essential if theoretical descriptions and predictions are to be of any meaning. Of course, this endeavor is not special to supramolecular chemistry but is a general task in theoretical and computational chemistry. In supramolecular chemistry, however, new complications arise owing to the many particles involved. Therefore, it is necessary to selectively extract the relevant information needed to describe the features of the supramolecular assembly. 

The third chapter aims at a systematic analysis of the modern quantum-mechanical theory of charge transfer reactions. An attempt has been made to give a complete description of the physical principles of the theory almost without resorting to its detailed mathematical formalism. Such a form of presentation is guided by the author s endeavor to enable the reader to use the results of this theory without any need to acquire a special theoretical background in quantum mechanics. 

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