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Abstract:

This work proposes a new procedure for localizing molecular and natural orbitals. The localization criterion presented here is based on the partitioning of the overlap matrix into atomic contributions within the theory of "fuzzy" atoms. Our approach has several advantages over other schemes: it is computationally inexpensive, preserves the σ/π-separability in planar systems and provides a straightforward interpretation of the resulting orbitals in terms of their localization indices and atomic occupancies. The corresponding algorithm has been implemented and its efficiency tested on selected molecular systems. © 2006 Wiley Periodicals, Inc.

Registro:

Documento: Artículo
Título:An orbital localization criterion based on the theory of "fuzzy" atoms
Autor:Alcoba, D.R.; Lain, L.; Torre, A.; 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
Palabras clave:"fuzzy" atoms; Orbital localization criterion; Algorithms; Atoms; Molecular dynamics; "fuzzy" atoms; Atomic orbital; Orbital localization criterion; Planar systems; Atomic physics; algorithm; article; chemical model; computer simulation; mathematical computing; quantum theory; Algorithms; Computer Simulation; Mathematical Computing; Models, Chemical; Quantum Theory
Año:2006
Volumen:27
Número:5
Página de inicio:596
Página de fin:608
DOI: http://dx.doi.org/10.1002/jcc.20373
Título revista:Journal of Computational Chemistry
Título revista abreviado:J. Comput. Chem.
ISSN:01928651
CODEN:JCCHD
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v27_n5_p596_Alcoba

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Citas:

---------- APA ----------
Alcoba, D.R., Lain, L., Torre, A. & Bochicchio, R.C. (2006) . An orbital localization criterion based on the theory of "fuzzy" atoms. Journal of Computational Chemistry, 27(5), 596-608.
http://dx.doi.org/10.1002/jcc.20373
---------- CHICAGO ----------
Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C. "An orbital localization criterion based on the theory of "fuzzy" atoms" . Journal of Computational Chemistry 27, no. 5 (2006) : 596-608.
http://dx.doi.org/10.1002/jcc.20373
---------- MLA ----------
Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C. "An orbital localization criterion based on the theory of "fuzzy" atoms" . Journal of Computational Chemistry, vol. 27, no. 5, 2006, pp. 596-608.
http://dx.doi.org/10.1002/jcc.20373
---------- VANCOUVER ----------
Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C. An orbital localization criterion based on the theory of "fuzzy" atoms. J. Comput. Chem. 2006;27(5):596-608.
http://dx.doi.org/10.1002/jcc.20373