The Structure of Single Molecules

Let us now again consider single ammonia-type molecules and first review the problem of the usual statistical formalism of quantum mechanics (which uses density operators and no particular decompositions of 

A typical question which makes no obvious sense in the usual statistical formalism of quantum mechanics is whether there exists some change in behavior in the sequence (monodeuteroaniline ammonia  

If therefore the overall strict thermal state as defined in Eq. (42), is decomposed into the thermal states and 

starting from usual statistical quantum mechanics, we find it impossible to understand traditional chemical theories about single molecules. 

Let us now turn to the individual formalism of quantum mechanics again, where thermal states are decomposed in a canonical way according to the maximum entropy principle. We cannot compute yet maximum entropy decompositions and large-deviation entropies for molecular situations. Nevertheless, the (simpler) example of the Curie-Weiss magnet suggests that even in molecular situations  

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Camden JP, Dieringer JA, Wang YM, Masiello DJ, Marks LD, Schatz GC, Van Duyne RP (2008) Probing the structure of single-molecule surface-enhanced Raman scattering hot spots. J Am Chem Soc 130(38) 12616-12617... 

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