Virial fragments

It seems clear that in molecules with one type of atom only, say ozone, one should have a similar sort of decomposition. In independent work and from a different direction, Bader and his co-workers have likewise insisted on the importance of Vp in dividing a molecule into fragments which are localized and transferable. As one example, the work of Bader and Beddall58 effects such a partitioning into fragments based on the virial theorem, and the interested reader is referred to this and various other papers which throw very considerable light on electron densities in specific molecules and on partitioning the electron cloud.59-85... 

R. F. W. Bader, P. M. Beddall and J. Peslak Jr., A theoretical development of a virial relationship for spatially defined fragments of molecular systems, J. Chem. Phys. 58, 557-566 (1973). 

In what follows, we will perform virial expansion in terms of the number of polymer fragments per unit volume (Perzynski et al., 1987)... 

The theory of AIMs provides an explicit prescription for the partitioning of molecules into atomic fragments that satisfy all theorems of quantum mechanics. Consequently, by virtue of the virial theorem, the energy Ea of an atom A in a molecule at equilibrium geometry equals... 

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