Treatments of non-nuclear attractors within the theory of atoms in molecules

This Letter describes simple procedures to deal with non-nuclear attractors which are found in some results arising from topological population analyses of the molecular electron density. The proposed treatments have been applied to determine atomic electron populations and bond orders in the acetyl...

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Bibliographic Details
Published in:Chemical physics letters 2005-05, Vol.407 (4), p.379-383
Main Authors: Alcoba, Diego R., Lain, Luis, Torre, Alicia, Bochicchio, Roberto C.
Format: Article
Language:English
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Summary:This Letter describes simple procedures to deal with non-nuclear attractors which are found in some results arising from topological population analyses of the molecular electron density. The proposed treatments have been applied to determine atomic electron populations and bond orders in the acetylene and dilithium molecules, achieving satisfactory chemical results. A detailed discussion of our proposals is reported.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2005.03.078