Abstract:
This work formulates our previously reported partitionings of the first-order reduced density matrix and the molecular electronic energy using for both quantities an identical mathematical framework. The procedure provides a consistent and rigorous scheme for extending our algorithms to unions of atomic domains, in order to describe molecular fragments which can be identified as functional groups. Numerical determinations, performed in several series of organic compounds and clusters, support the reliability of our methodology to describe properties of atomic groups. © 2008 American Chemical Society.
Registro:
Documento: |
Artículo
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Título: | Determination of energies and electronic densities of functional groups according to partitionings in the physical space |
Autor: | Alcoba, D.R.; Oña, O.; Torre, A.; Lain, L.; Bochicchio, R.C. |
Filiación: | Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, Apdo. 644, E-48080, Bilbao, Spain
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Palabras clave: | Atomic physics; Atoms; Molecular electronics; Organic compounds; Atomic domains; Atomic groups; Consistent; Density matrixes; Electronic densities; Electronic energies; Extending; First-order; Mathematical frameworks; Molecular fragments; Numerical determinations; Physical spaces; Functional groups |
Año: | 2008
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Volumen: | 112
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Número: | 40
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Página de inicio: | 10023
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Página de fin: | 10028
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DOI: |
http://dx.doi.org/10.1021/jp804225x |
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_v112_n40_p10023_Alcoba |
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Citas:
---------- APA ----------
Alcoba, D.R., Oña, O., Torre, A., Lain, L. & Bochicchio, R.C.
(2008)
. Determination of energies and electronic densities of functional groups according to partitionings in the physical space. Journal of Physical Chemistry A, 112(40), 10023-10028.
http://dx.doi.org/10.1021/jp804225x---------- CHICAGO ----------
Alcoba, D.R., Oña, O., Torre, A., Lain, L., Bochicchio, R.C.
"Determination of energies and electronic densities of functional groups according to partitionings in the physical space"
. Journal of Physical Chemistry A 112, no. 40
(2008) : 10023-10028.
http://dx.doi.org/10.1021/jp804225x---------- MLA ----------
Alcoba, D.R., Oña, O., Torre, A., Lain, L., Bochicchio, R.C.
"Determination of energies and electronic densities of functional groups according to partitionings in the physical space"
. Journal of Physical Chemistry A, vol. 112, no. 40, 2008, pp. 10023-10028.
http://dx.doi.org/10.1021/jp804225x---------- VANCOUVER ----------
Alcoba, D.R., Oña, O., Torre, A., Lain, L., Bochicchio, R.C. Determination of energies and electronic densities of functional groups according to partitionings in the physical space. J Phys Chem A. 2008;112(40):10023-10028.
http://dx.doi.org/10.1021/jp804225x