Abstract:
We report a procedure which allows one to decompose the number of effectively unpaired electrons corresponding to an N-electron system into two components with well-defined physical meaning. One of these terms represents the number of net unpaired electrons arising from the spin. The second one accounts for the partial split of electron pairs that appears when multideterminantal correlated wave functions are used. © 2009 Elsevier B.V. All rights reserved.
Registro:
Documento: |
Artículo
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Título: | A decomposition of the number of effectively unpaired electrons and its physical meaning |
Autor: | Lain, L.; Torre, A.; Alcoba, D.R.; Bochicchio, R.C. |
Filiación: | Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, Apdo, 644, E-48080 Bilbao, Spain Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina
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Palabras clave: | Correlated wave functions; Electron pair; Electron systems; Multideterminantal; Physical meanings; Two-component; Unpaired electrons; Electrons |
Año: | 2009
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Volumen: | 476
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Número: | 1-3
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Página de inicio: | 101
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Página de fin: | 103
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DOI: |
http://dx.doi.org/10.1016/j.cplett.2009.05.071 |
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_v476_n1-3_p101_Lain |
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Citas:
---------- APA ----------
Lain, L., Torre, A., Alcoba, D.R. & Bochicchio, R.C.
(2009)
. A decomposition of the number of effectively unpaired electrons and its physical meaning. Chemical Physics Letters, 476(1-3), 101-103.
http://dx.doi.org/10.1016/j.cplett.2009.05.071---------- CHICAGO ----------
Lain, L., Torre, A., Alcoba, D.R., Bochicchio, R.C.
"A decomposition of the number of effectively unpaired electrons and its physical meaning"
. Chemical Physics Letters 476, no. 1-3
(2009) : 101-103.
http://dx.doi.org/10.1016/j.cplett.2009.05.071---------- MLA ----------
Lain, L., Torre, A., Alcoba, D.R., Bochicchio, R.C.
"A decomposition of the number of effectively unpaired electrons and its physical meaning"
. Chemical Physics Letters, vol. 476, no. 1-3, 2009, pp. 101-103.
http://dx.doi.org/10.1016/j.cplett.2009.05.071---------- VANCOUVER ----------
Lain, L., Torre, A., Alcoba, D.R., Bochicchio, R.C. A decomposition of the number of effectively unpaired electrons and its physical meaning. Chem. Phys. Lett. 2009;476(1-3):101-103.
http://dx.doi.org/10.1016/j.cplett.2009.05.071