Abstract:
This report describes the partitioning of the expectation value of the spin-squared operator corresponding to an N-electron system in the three-dimensional physical space, according to the Bader and fuzzy atom approaches. Numerical determinations performed in selected open-shell systems at Hartree-Fock and density functional theory levels confirm the reliability of the local spins obtained. A comparison between these results and their counterpart ones arising from the partitioning in the Hilbert space is analyzed in detail. © 2011 Elsevier B.V. All rights reserved.
Registro:
Documento: |
Artículo
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Título: | Descriptions of local spins in the three-dimensional physical space |
Autor: | Alcoba, D.R.; Torre, A.; Lain, L.; Bochicchio, R.C. |
Filiación: | 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: | Electron systems; Expectation values; Fuzzy atoms; Hartree-fock; Local spin; Open-shell systems; Reliability theory; Three dimensional; Density functional theory |
Año: | 2011
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Volumen: | 504
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Número: | 4-6
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Página de inicio: | 236
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Página de fin: | 240
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DOI: |
http://dx.doi.org/10.1016/j.cplett.2011.01.071 |
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_v504_n4-6_p236_Alcoba |
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Citas:
---------- APA ----------
Alcoba, D.R., Torre, A., Lain, L. & Bochicchio, R.C.
(2011)
. Descriptions of local spins in the three-dimensional physical space. Chemical Physics Letters, 504(4-6), 236-240.
http://dx.doi.org/10.1016/j.cplett.2011.01.071---------- CHICAGO ----------
Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C.
"Descriptions of local spins in the three-dimensional physical space"
. Chemical Physics Letters 504, no. 4-6
(2011) : 236-240.
http://dx.doi.org/10.1016/j.cplett.2011.01.071---------- MLA ----------
Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C.
"Descriptions of local spins in the three-dimensional physical space"
. Chemical Physics Letters, vol. 504, no. 4-6, 2011, pp. 236-240.
http://dx.doi.org/10.1016/j.cplett.2011.01.071---------- VANCOUVER ----------
Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C. Descriptions of local spins in the three-dimensional physical space. Chem. Phys. Lett. 2011;504(4-6):236-240.
http://dx.doi.org/10.1016/j.cplett.2011.01.071