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A topological theory of molecular structure

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Published under licence by IOP Publishing Ltd
, , Citation R F W Bader et al 1981 Rep. Prog. Phys. 44 893 DOI 10.1088/0034-4885/44/8/002

0034-4885/44/8/893

Abstract

A theory of molecular structure is presented. The theory demonstrates that the concepts of atoms and bonds may be rigorously defined and given physical expression in terms of the topological properties of the observable distribution of charge for a molecular system. As a consequence of these definitions, one in turn obtains a definition of structure and a predictive theory of structural stability. The theory is linked to quantum mechanics by demonstrating that the atoms so defined represent a class of open quantum subsystems with a unique set of variationally defined properties.

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10.1088/0034-4885/44/8/002