Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties
作者： R. F. W. Bader , P. M. Beddall
DOI: 10.1063/1.1677699
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摘要: Arguments and numerical examples are presented which suggest that the distribution of electronic charge in a molecular system can be related to the total virial of all the forces exerted on each element of the charge density. Further numerical evidence is given indicating that it is possible to partition a molecular system in such a way that the same virial relationship between the average kinetic and potential energies observed for a total molecular system is found to hold for the individual fragments. This partitioning scheme is …
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