Abstract:
This work proposes the use of the treatment referred to as fuzzy atoms to describe three-center bond indices within studies of electron population analysis. A simple manipulation of our algorithms reported previously for describing multicenter bondings enables us to introduce this methodology in our mathematical framework, providing suitable numerical determinations of three-center bond indices, two-center bond ones, and electron atomic populations. The results, obtained in selected systems, are discussed and compared to those arising from other procedures of population analysis. © 2005 American Chemical Society.
Registro:
Documento: |
Artículo
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Título: | Determination of three-center bond indices from population analyses: A fuzzy atom treatment |
Autor: | Torre, A.; Alcoba, D.R.; Lain, L.; 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, Ciudad Universitaria, 1428, Buenos Aires, Argentina
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Palabras clave: | Algorithms; Approximation theory; Electrons; Fuzzy sets; Matrix algebra; Computational costs; Electron atomic populations; Electron population analysis; Fuzzy atoms; Chemical bonds |
Año: | 2005
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Volumen: | 109
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Número: | 29
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Página de inicio: | 6587
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Página de fin: | 6591
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DOI: |
http://dx.doi.org/10.1021/jp0520446 |
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_v109_n29_p6587_Torre |
Referencias:
- Mulliken, R.S., (1955) J. Chem. Phys., 23, p. 1833
- Mulliken, R.S., (1962) J. Chem. Phys., 36, p. 3428
- Reed, A.E., Curtiss, L.A., Weinhold, F., (1988) Chem. Rev., 88, p. 899. , and references therein
- Bader, R.F.W., (1994) Atoms in Molecules. A Quantum Theory, , Clarendon Press: Oxford, U.K.; see also references therein
- Angyan, J.G., Loos, M., Mayer, I., (1994) J. Phys. Chem., 98, p. 5244
- Cioslowski, J., Mixon, S.T., (1991) J. Am. Chem. Soc., 113, p. 4142
- Fradera, X., Austen, M.A., Bader, R.F.W., (1999) J. Phys. Chem. A, 103, p. 304
- Yamasaki, T., Goddard III, W.A., (1998) J. Phys. Chem. A, 102, p. 2919
- Karafiloglou, P., (2001) J. Phys. Chem. A, 105, p. 4524
- Glaser, R., Waldron, R.F., Wiberg, K.B., (1990) J. Phys. Chem., 94, p. 7357
- Martin, A., Blanco, M.A., Costales, A., Mon, P., Luaña, V., (1999) Phys. Rev. Lett., 83, p. 1930
- Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C., (2005) Chem. Phys. Lett., 407, p. 379
- Hirshfeld, F.L., (1977) Theor. Chim. Acta, 44, p. 129
- Davidson, E.R., Chakravorty, S., (1992) Theor. Chim. Acta, 83, p. 319
- Becke, A.D., (1988) J. Chem. Phys., 88, p. 2547
- Yang, W., (1991) Phys. Rev. Lett., 66, p. 1438
- Salvador, P., Mayer, I., (2004) J. Chem. Phys., 120, p. 5046
- Mayer, I., Salvador, P., (2004) Chem. Phys. Lett., 383, p. 368
- Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C., (2005) J. Chem. Phys., 122, p. 074102
- Lain, L., Torre, A., Bochicchio, R.C.J., (2004) Phys. Chem. A, 108, p. 4132
- Takatsuka, K., Fueno, T., Yamaguchi, K., (1978) Theor. Chim. Acta, 48, p. 175
- Takatsuka, K., Fueno, T., (1978) J. Chem. Phys., 69, p. 661
- Staroverov, V.N., Davidson, E.R., (2000) Chem. Phys. Lett., 330, p. 161
- Lain, L., Torre, A., Bochicchio, R.C., Ponec, R., (2001) Chem. Phys. Lett., 346, p. 283
- Head-Gordon, M., (2003) Chem. Phys. Lett., 372, p. 508
- Torre, A., Lain, L., Bochicchio, R., (2003) J. Phys. Chem. A, 107, p. 127
- Bochicchio, R.C., Ponec, R., Lain, L., Torre, A., (1998) J. Phys. Chem. A, 102, p. 7176
- Mayer, I., (1986) Int. J. Quantum Chem., 29, p. 73
- Kar, T., Sanchez-Marcos, E., (1992) Chem. Phys. Lett., 192, p. 14
- Frisch, M.J., Trucks, G.W., Schlegel, H.B., Gill, P.M.W., Johnson, B.G., Robb, M.A., Cheeseman, J.R., Pople, J.A., (1995) Gaussian 94, Revision D.4, , Gaussian, Inc.: Pittsburgh, PA
- Mayer, I., Salvador, P., (2003) Program "FUZZY", , http://occam.chemrcs.hu/programs, Girona, Spain
- Giambiagi, M.S., Giambiagi, M., Fortes, M.S., (1997) J. Mol. Struct.: THEOCHEM, 391, p. 141
- Bochicchio, R., Lain, L., Torre, A., (2003) J. Comput. Chem., 24, p. 1902
Citas:
---------- APA ----------
Torre, A., Alcoba, D.R., Lain, L. & Bochicchio, R.C.
(2005)
. Determination of three-center bond indices from population analyses: A fuzzy atom treatment. Journal of Physical Chemistry A, 109(29), 6587-6591.
http://dx.doi.org/10.1021/jp0520446---------- CHICAGO ----------
Torre, A., Alcoba, D.R., Lain, L., Bochicchio, R.C.
"Determination of three-center bond indices from population analyses: A fuzzy atom treatment"
. Journal of Physical Chemistry A 109, no. 29
(2005) : 6587-6591.
http://dx.doi.org/10.1021/jp0520446---------- MLA ----------
Torre, A., Alcoba, D.R., Lain, L., Bochicchio, R.C.
"Determination of three-center bond indices from population analyses: A fuzzy atom treatment"
. Journal of Physical Chemistry A, vol. 109, no. 29, 2005, pp. 6587-6591.
http://dx.doi.org/10.1021/jp0520446---------- VANCOUVER ----------
Torre, A., Alcoba, D.R., Lain, L., Bochicchio, R.C. Determination of three-center bond indices from population analyses: A fuzzy atom treatment. J Phys Chem A. 2005;109(29):6587-6591.
http://dx.doi.org/10.1021/jp0520446