Artículo
Lobayan, R.M.; Bochicchio, R.C.; Lain, L.; Torre, A. "Electron-density topology in molecular systems: Paired and unpaired densities" (2005) Journal of Chemical Physics. 123(14)
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Abstract:
This work studies the partitioning of the electron density into two contributions which are interpreted as the paired and the effectively unpaired electron densities. The topological features of each density field as well as of the total density are described localizing the corresponding critical points in simple selected molecules (local formalism). The results show that unpaired electron-density concentrations occur out of the topological bonding regions whereas the paired electron densities present accumulations inside those regions. A comparison of these results with those arising from population analysis techniques (nonlocal or integrated formalisms) is reported. © 2005 American Institute of Physics.
Registro:
| Documento: | Artículo |
| Título: | Electron-density topology in molecular systems: Paired and unpaired densities |
| Autor: | Lobayan, R.M.; Bochicchio, R.C.; Lain, L.; Torre, A. |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactas, Naturales y Agrimensura, Universidad del Nordeste, Corrientes 3400, 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, Apartado 644, E-48080 Bilbao, Spain |
| Palabras clave: | Electron-density topology; Molecular systems; Population analysis; Unpaired densities; Carrier concentration; Chemical bonds; Integration; Molecules; Population statistics; Topology; Molecular dynamics |
| Año: | 2005 |
| Volumen: | 123 |
| Número: | 14 |
| DOI: | http://dx.doi.org/10.1063/1.2049227 |
| Título revista: | Journal of Chemical Physics |
| Título revista abreviado: | J Chem Phys |
| ISSN: | 00219606 |
| CODEN: | JCPSA |
| PDF: | https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v123_n14_p_Lobayan.pdf |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v123_n14_p_Lobayan |
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Citas:
---------- APA ----------
Lobayan, R.M., Bochicchio, R.C., Lain, L. & Torre, A. (2005) . Electron-density topology in molecular systems: Paired and unpaired densities. Journal of Chemical Physics, 123(14).http://dx.doi.org/10.1063/1.2049227
---------- CHICAGO ----------
Lobayan, R.M., Bochicchio, R.C., Lain, L., Torre, A. "Electron-density topology in molecular systems: Paired and unpaired densities" . Journal of Chemical Physics 123, no. 14 (2005).http://dx.doi.org/10.1063/1.2049227
---------- MLA ----------
Lobayan, R.M., Bochicchio, R.C., Lain, L., Torre, A. "Electron-density topology in molecular systems: Paired and unpaired densities" . Journal of Chemical Physics, vol. 123, no. 14, 2005.http://dx.doi.org/10.1063/1.2049227
---------- VANCOUVER ----------
Lobayan, R.M., Bochicchio, R.C., Lain, L., Torre, A. Electron-density topology in molecular systems: Paired and unpaired densities. J Chem Phys. 2005;123(14).http://dx.doi.org/10.1063/1.2049227
