Abstract:
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.
Registro:
Documento: |
Artículo
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Título: | Treatments of non-nuclear attractors within the theory of atoms in molecules |
Autor: | Alcoba, D.R.; Lain, L.; Torre, A.; Bochicchio, R.C. |
Filiación: | Dept. Química Física, Facultad De Ciencias, Universidad Del País Vasco, Apdo. 644, E-48080 Bilbao, Spain Dept. Fí Sica, Fac. De Ciencias Exactas Y Naturales, Univ. De Buenos Aires, Cd. Univ., 1428, Buenos Aires, Argentina
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Palabras clave: | Acetylene; Atoms; Carrier concentration; Chemical bonds; Lithium; Matrix algebra; Bond orders; Dilithium molecules; Non-nuclear attractors; Quantum chemical calculations; Quantum theory |
Año: | 2005
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Volumen: | 407
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Número: | 4-6
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Página de inicio: | 379
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Página de fin: | 383
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DOI: |
http://dx.doi.org/10.1016/j.cplett.2005.03.078 |
Título revista: | Chemical Physics Letters
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Título revista abreviado: | Chem. Phys. Lett.
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ISSN: | 00092614
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CODEN: | CHPLB
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v407_n4-6_p379_Alcoba |
Referencias:
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Citas:
---------- APA ----------
Alcoba, D.R., Lain, L., Torre, A. & Bochicchio, R.C.
(2005)
. Treatments of non-nuclear attractors within the theory of atoms in molecules. Chemical Physics Letters, 407(4-6), 379-383.
http://dx.doi.org/10.1016/j.cplett.2005.03.078---------- CHICAGO ----------
Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C.
"Treatments of non-nuclear attractors within the theory of atoms in molecules"
. Chemical Physics Letters 407, no. 4-6
(2005) : 379-383.
http://dx.doi.org/10.1016/j.cplett.2005.03.078---------- MLA ----------
Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C.
"Treatments of non-nuclear attractors within the theory of atoms in molecules"
. Chemical Physics Letters, vol. 407, no. 4-6, 2005, pp. 379-383.
http://dx.doi.org/10.1016/j.cplett.2005.03.078---------- VANCOUVER ----------
Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C. Treatments of non-nuclear attractors within the theory of atoms in molecules. Chem. Phys. Lett. 2005;407(4-6):379-383.
http://dx.doi.org/10.1016/j.cplett.2005.03.078