Artículo
Bochicchio, R.C.; Lain, L.; Torre, A. "On the definition of bond orders at correlated level" (2003) Chemical Physics Letters. 374(5-6):567-571
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Abstract:
Most often bond orders have heuristically been defined. In this work we follow a rigorous theoretical procedure looking for an appropriate definition of this concept. The study points out the exchange part of the pair density as a suitable starting point to set up a bond order definition, while the definitions based on the fluctuation of electron populations should be restricted to noncorrelated state functions. Numerical calculations are reported to illustrate these conclusions. © 2003 Elsevier Science B.V. All rights reserved.
Registro:
| Documento: | Artículo |
| Título: | On the definition of bond orders at correlated level |
| Autor: | Bochicchio, R.C.; Lain, L.; Torre, A. |
| Filiación: | Departamento de Física, Fac. de Ciencias Exactas Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina Departamento de Quimica Fisica, Facultad de Ciencias, Universidad del País Vasco, Apdo 644, E-48080 Bilbao, Spain |
| Año: | 2003 |
| Volumen: | 374 |
| Número: | 5-6 |
| Página de inicio: | 567 |
| Página de fin: | 571 |
| DOI: | http://dx.doi.org/10.1016/S0009-2614(03)00751-6 |
| Título revista: | Chemical Physics Letters |
| Título revista abreviado: | Chem. Phys. Lett. |
| ISSN: | 00092614 |
| CODEN: | CHPLB |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v374_n5-6_p567_Bochicchio |
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Citas:
---------- APA ----------
Bochicchio, R.C., Lain, L. & Torre, A. (2003) . On the definition of bond orders at correlated level. Chemical Physics Letters, 374(5-6), 567-571.http://dx.doi.org/10.1016/S0009-2614(03)00751-6
---------- CHICAGO ----------
Bochicchio, R.C., Lain, L., Torre, A. "On the definition of bond orders at correlated level" . Chemical Physics Letters 374, no. 5-6 (2003) : 567-571.http://dx.doi.org/10.1016/S0009-2614(03)00751-6
---------- MLA ----------
Bochicchio, R.C., Lain, L., Torre, A. "On the definition of bond orders at correlated level" . Chemical Physics Letters, vol. 374, no. 5-6, 2003, pp. 567-571.http://dx.doi.org/10.1016/S0009-2614(03)00751-6
---------- VANCOUVER ----------
Bochicchio, R.C., Lain, L., Torre, A. On the definition of bond orders at correlated level. Chem. Phys. Lett. 2003;374(5-6):567-571.http://dx.doi.org/10.1016/S0009-2614(03)00751-6
