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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2005
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v407_n4-6_p379_Alcoba http://hdl.handle.net/20.500.12110/paper_00092614_v407_n4-6_p379_Alcoba |
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| Sumario: | 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. © 2005 Elsevier B.V. All rights reserved. |
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