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Abstract:

This work carries out the study of the Laplacian field function of the electron density L(r) = -∇ 2 ρ(r) splitted in two contributions ρ(r) = ρ (p) (r) + ρ (u) (r), which correspond to the effectively paired and effectively unpaired electron densities, respectively. The visualization of the concentration and depletion of these fields and their spatial localization show no contribution of the effectively unpaired electrons to the conventional bonding among two centers, but the field -∇ 2 ρ (u) (r) provides an interesting structure. We also study the reliability of the information contained in the partitioning of this electron density field function for describing nonclassical bondings as the three-center two-electron ones. © 2007 American Chemical Society.

Registro:

Documento: Artículo
Título:Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
Autor:Lobayan, R.M.; Bochicchio, R.C.; Lain, L.; Torre, A.
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 Ciencias, Universidad Del País Vasco, Apdo, 644, E-48080 Bilbao, Spain
Palabras clave:Chemical bonds; Electric field effects; Electrons; Function evaluation; Electron density fields; Laplacian field; Carrier concentration
Año:2007
Volumen:111
Número:16
Página de inicio:3166
Página de fin:3172
DOI: http://dx.doi.org/10.1021/jp0681101
Título revista:Journal of Physical Chemistry A
Título revista abreviado:J Phys Chem A
ISSN:10895639
CODEN:JPCAF
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v111_n16_p3166_Lobayan

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Citas:

---------- APA ----------
Lobayan, R.M., Bochicchio, R.C., Lain, L. & Torre, A. (2007) . Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions. Journal of Physical Chemistry A, 111(16), 3166-3172.
http://dx.doi.org/10.1021/jp0681101
---------- CHICAGO ----------
Lobayan, R.M., Bochicchio, R.C., Lain, L., Torre, A. "Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions" . Journal of Physical Chemistry A 111, no. 16 (2007) : 3166-3172.
http://dx.doi.org/10.1021/jp0681101
---------- MLA ----------
Lobayan, R.M., Bochicchio, R.C., Lain, L., Torre, A. "Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions" . Journal of Physical Chemistry A, vol. 111, no. 16, 2007, pp. 3166-3172.
http://dx.doi.org/10.1021/jp0681101
---------- VANCOUVER ----------
Lobayan, R.M., Bochicchio, R.C., Lain, L., Torre, A. Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions. J Phys Chem A. 2007;111(16):3166-3172.
http://dx.doi.org/10.1021/jp0681101