Abstract:
The mathematical concepts of similarity and distance in metric spaces are used to relate Takatsuka et al. and Head-Gordon definitions of the effectively unpaired electron density matrix. This approach opens the possibility of new suitable definitions of this quantity to given purposes. © 2006 Elsevier B.V. All rights reserved.
Registro:
Documento: |
Artículo
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Título: | On the definition of the effectively unpaired electron density matrix: A similarity measure approach |
Autor: | Alcoba, D.R.; Bochicchio, R.C.; Lain, L.; Torre, A. |
Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina Departamento de Química Física, Facultad de Ciencias. Universidad, País Vasco. Apdo. 644, E-48080 Bilbao, Spain
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Palabras clave: | Carrier concentration; Chemical engineering; Correlation methods; Mathematical models; Numerical analysis; Electron density matrix; Head-Gordon definitions; Mathematical concepts; Physical chemistry |
Año: | 2006
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Volumen: | 429
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Número: | 1-3
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Página de inicio: | 286
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Página de fin: | 288
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DOI: |
http://dx.doi.org/10.1016/j.cplett.2006.07.068 |
Título revista: | Chemical Physics Letters
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Título revista abreviado: | Chem. Phys. Lett.
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ISSN: | 00092614
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CODEN: | CHPLB
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v429_n1-3_p286_Alcoba |
Referencias:
- Takatsuka, K., Fueno, T., Yamaguchi, K., (1978) Theor. Chim. Acta, 48, p. 175
- Takatsuka, K., Fueno, T., (1978) J. Chem. Phys., 69, p. 661
- Bochicchio, R.C., (1991) J. Mol. Struct. (Theochem), 228, p. 209
- Bochicchio, R.C., (1998) J. Mol. Struct. (Theochem), 429, p. 229
- 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
- Proynov, E.I., (2006) J. Mol. Struct. (Theochem), 762, p. 159
- Staroverov, V.N., Davidson, E.R., (2000) J. Am. Chem. Soc., 122, p. 186
- Lobayan, R.M., Bochicchio, R.C., Lain, L., Torre, A., (2005) J. Chem. Phys., 123, p. 144116
- Torre, A., Lain, L., Bochicchio, R., (2003) J. Phys. Chem. A, 107, p. 127
- Lain, L., Torre, A., Bochicchio, R., (2004) J. Phys. Chem. A, 108, p. 4132
- Torre, A., Alcoba, D.R., Lain, L., Bochicchio, R.C., (2005) J. Phys. Chem. A, 109, p. 6587
- Bocchicchio, R.C., Torre, A., Lain, L., (2003) Chem. Phys. Lett., 380, p. 486
- Head-Gordon, M., (2003) Chem. Phys. Lett., 380, p. 488
- Fratev, F., Polansky, O.E., Mehlhorn, A., Monev, V., (1979) J. Mol. Struct. (Theochem), 56, p. 245
- Monev, V., (2004) MATCH Commun. Math. Comput. Chem., 51, p. 7
- Reed, M., Simon, B., (1972) Methods of Modern Mathematical Physics. vol. I: Functional Analysis, , Academic Press, New York
Citas:
---------- APA ----------
Alcoba, D.R., Bochicchio, R.C., Lain, L. & Torre, A.
(2006)
. On the definition of the effectively unpaired electron density matrix: A similarity measure approach. Chemical Physics Letters, 429(1-3), 286-288.
http://dx.doi.org/10.1016/j.cplett.2006.07.068---------- CHICAGO ----------
Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A.
"On the definition of the effectively unpaired electron density matrix: A similarity measure approach"
. Chemical Physics Letters 429, no. 1-3
(2006) : 286-288.
http://dx.doi.org/10.1016/j.cplett.2006.07.068---------- MLA ----------
Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A.
"On the definition of the effectively unpaired electron density matrix: A similarity measure approach"
. Chemical Physics Letters, vol. 429, no. 1-3, 2006, pp. 286-288.
http://dx.doi.org/10.1016/j.cplett.2006.07.068---------- VANCOUVER ----------
Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A. On the definition of the effectively unpaired electron density matrix: A similarity measure approach. Chem. Phys. Lett. 2006;429(1-3):286-288.
http://dx.doi.org/10.1016/j.cplett.2006.07.068