Abstract:
This work describes the decomposition of the electron density field of open-shell molecular systems into physically meaningful contributions. The new features that the open-shell nature of the wave function introduces into these fields are topologically studied and discussed, showing the charge concentration and depletion regions within the system. The localized character (field concentration only close to the nuclear positions of the system) or the nonlocalized character (concentration in other regions of the system) is used to study the reliability of the Lewis model of bonding to describe chemical bonding phenomenon in open-shell systems. Numerical examples are reported for molecular systems at a correlated level of approximation, in the single-double configuration interaction wave function approach. © 2010 American Chemical Society.
Registro:
| Documento: |
Artículo
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| Título: | Topology of the electron density in open-shell systems |
| Autor: | Lobayan, R.M.; Alcoba, D.R.; Bochicchio, R.C.; Torre, A.; Lain, L. |
| Filiación: | Facultad de Ingeniería, Universidad de la Cuenca del Plata, Lavalle 50, 3400, Corrientes, Argentina
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria 1428, Buenos Aires, Argentina
Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, E-48080 Bilbao, Spain
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| Palabras clave: | Charge concentration; Chemical bondings; Configuration interactions; Depletion region; Electron densities; Field concentrations; Lewis model; Molecular systems; Non-localized; Nuclear positions; Numerical example; Open-shell; Open-shell systems; Carrier concentration; Chemical bonds; Electric charge; Electron density measurement; Shells (structures); Wave functions; Electrons |
| Año: | 2010
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| Volumen: | 114
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| Número: | 2
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| Página de inicio: | 1200
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| Página de fin: | 1206
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| DOI: |
http://dx.doi.org/10.1021/jp909935j |
| Título revista: | Journal of Physical Chemistry A
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| Título revista abreviado: | J Phys Chem A
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| ISSN: | 10895639
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| CODEN: | JPCAF
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| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v114_n2_p1200_Lobayan |
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Citas:
---------- APA ----------
Lobayan, R.M., Alcoba, D.R., Bochicchio, R.C., Torre, A. & Lain, L.
(2010)
. Topology of the electron density in open-shell systems. Journal of Physical Chemistry A, 114(2), 1200-1206.
http://dx.doi.org/10.1021/jp909935j---------- CHICAGO ----------
Lobayan, R.M., Alcoba, D.R., Bochicchio, R.C., Torre, A., Lain, L.
"Topology of the electron density in open-shell systems"
. Journal of Physical Chemistry A 114, no. 2
(2010) : 1200-1206.
http://dx.doi.org/10.1021/jp909935j---------- MLA ----------
Lobayan, R.M., Alcoba, D.R., Bochicchio, R.C., Torre, A., Lain, L.
"Topology of the electron density in open-shell systems"
. Journal of Physical Chemistry A, vol. 114, no. 2, 2010, pp. 1200-1206.
http://dx.doi.org/10.1021/jp909935j---------- VANCOUVER ----------
Lobayan, R.M., Alcoba, D.R., Bochicchio, R.C., Torre, A., Lain, L. Topology of the electron density in open-shell systems. J Phys Chem A. 2010;114(2):1200-1206.
http://dx.doi.org/10.1021/jp909935j
