Artículo
Oña, O.B.; Alcoba, D.R.; Tiznado, W.; Torre, A.; Lain, L. "An orbital localization criterion based on the topological analysis of the electron localization function" (2013) International Journal of Quantum Chemistry. 113(9):1401-1408
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Abstract:
This work proposes a new molecular orbital localization procedure. The approach is based on the decomposition of the overlap matrix in accordance with the partitioning of the three-dimensional physical space into basins with clear chemical meaning arising from the topological analysis of the electron localization function. The procedure is computationally inexpensive, provides a straightforward interpretation of the resulting orbitals in terms of their localization indices and basin occupancies, and preserves the σ/π-separability in planar N-electron systems. The localization algorithm is tested on selected molecular systems. © 2012 Wiley Periodicals, Inc.
Registro:
| Documento: | Artículo |
| Título: | An orbital localization criterion based on the topological analysis of the electron localization function |
| Autor: | Oña, O.B.; Alcoba, D.R.; Tiznado, W.; Torre, A.; Lain, L. |
| Filiación: | Instituto de Investigaciones Fisicoquímicas Teõricas y Aplicadas, Universidad Nacional de la Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, 1900 La Plata, Argentina Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428 Buenos Aires, Argentina Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República, 275 Santiago de Chile, Chile Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad Del País Vasco, Apdo. 644, E-48080, Bilbao, Spain |
| Palabras clave: | electron localization function; localized molecular orbital; Electron localization function; Localization algorithm; Localization index; Localization procedure; Localized molecular orbitals; Molecular systems; Orbitals; Topological analysis; Chemical analysis; Molecular orbitals; Topology |
| Año: | 2013 |
| Volumen: | 113 |
| Número: | 9 |
| Página de inicio: | 1401 |
| Página de fin: | 1408 |
| DOI: | http://dx.doi.org/10.1002/qua.24332 |
| Título revista: | International Journal of Quantum Chemistry |
| Título revista abreviado: | Int J Quantum Chem |
| ISSN: | 00207608 |
| CODEN: | IJQCB |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v113_n9_p1401_Ona |
Referencias:
- Linnett, J.W., (1961) J. Am. Chem. Soc., 83, p. 2643
- Foster, J.M., Boys, S.F., (1960) Rev. Mod. Phys., 32, p. 300
- Edmiston, C., Ruedenberg, K., (1965) J. Chem. Phys., 97 S, p. 43
- Von Niessen, W., (1972) J. Chem. Phys., 56, p. 4290
- Pipek, J., Mezey, P.G., (1989) J. Chem. Phys., 90, p. 4916
- Cioslowski, J., (1991) J. Math. Chem., 8, p. 169
- Cioslowski, J., (1990) Int. J. Quantum Chem., 24 S, p. 15
- Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C., (2006) J. Comput. Chem., 27, p. 596
- Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C., (2005) Chem. Phys. Lett., 407, p. 379
- Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C., (2006) Chem. Phys. Lett., 426, p. 426
- Torre, A., Alcoba, D.R., Lain, L., Bochicchio, R.C., (2005) J. Phys. Chem. A, 109, p. 6587
- Silvi, B., (2004) Phys. Chem. Chem. Phys., 6, p. 256
- Savin, A., Silvi, B., Colonna, F., (1996) Can. J. Chem., 74, p. 1088
- Becke, A.D., Edgecombe, K.E., (1990) J. Chem. Phys., 92, p. 5397
- Silvi, B., Savin, A., (1994) Nature, 371, p. 683
- Chamorro, E., Fuentealba, P., Savin, A., (2003) J. Comput. Chem., 24, p. 496
- Ayers, P.W., (2005) J. Chem. Sci., 117, p. 441
- Noury, S., Colonna, F., Savin, A., Silvi, B., (1998) J. Mol. Struct. (Theochem), 450, p. 59
- Savin, A., (2005) J. Mol. Struct. (Theochem), 727, p. 127
- Leonard, J.M., Luken, W.L., (1982) Theor. Chim. Acta, 62, p. 107
- Edmiston, C., Ruedenberg, K., (1963) Rev. Mod. Phys., 35, p. 457
- Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Montgomery, J.A., (1993) J. Comput. Chem., 14, p. 1347
- Noury, S., Krokidis, X., Fuster, F., Silvi, B., (1997) TopMod Package
- Savin, A., Becke, A.D., Flad, J., Nesper, R., Preuss, H., Von Schnering, H.G., (1991) Angew. Chem. Int. Ed. Engl., 30, p. 409
- Cioslowski, J., Mixon, S.T., (1991) J. Am. Chem. Soc., 113, p. 4142
Citas:
---------- APA ----------
Oña, O.B., Alcoba, D.R., Tiznado, W., Torre, A. & Lain, L. (2013) . An orbital localization criterion based on the topological analysis of the electron localization function. International Journal of Quantum Chemistry, 113(9), 1401-1408.http://dx.doi.org/10.1002/qua.24332
---------- CHICAGO ----------
Oña, O.B., Alcoba, D.R., Tiznado, W., Torre, A., Lain, L. "An orbital localization criterion based on the topological analysis of the electron localization function" . International Journal of Quantum Chemistry 113, no. 9 (2013) : 1401-1408.http://dx.doi.org/10.1002/qua.24332
---------- MLA ----------
Oña, O.B., Alcoba, D.R., Tiznado, W., Torre, A., Lain, L. "An orbital localization criterion based on the topological analysis of the electron localization function" . International Journal of Quantum Chemistry, vol. 113, no. 9, 2013, pp. 1401-1408.http://dx.doi.org/10.1002/qua.24332
---------- VANCOUVER ----------
Oña, O.B., Alcoba, D.R., Tiznado, W., Torre, A., Lain, L. An orbital localization criterion based on the topological analysis of the electron localization function. Int J Quantum Chem. 2013;113(9):1401-1408.http://dx.doi.org/10.1002/qua.24332
