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Abstract:

This paper constitutes an extension of our previous works on multicenter bondings and bond orders in order to determine three-center indices at the correlated level. A new manipulation of our algorithms allows us to establish suitable relationships between three-center bond indices, two-center bond ones, and the number of effectively unpaired electrons, at any level of theory. Several numerical calculations of population analysis, in selected molecules, are carried out, and the results are analyzed and discussed.

Registro:

Documento: Artículo
Título:Studies of population analysis at the correlated level: Determination of three-center bond indices
Autor:Lain, L.; Torre, A.; Bochicchio, R.
Filiación:Departamento de Quimica Fisica, Facultad de Ciencias, Universidad del Pais Vasco, Apdo. 644, E-48080 Bilbao, Spain
Departamento de Fisica, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria 1428, Buenos Aires, Argentina
Palabras clave:Algorithms; Approximation theory; Chemical bonds; Electron energy levels; Mathematical operators; Matrix algebra; Molecular structure; Supramolecular chemistry; Topology; Carboranes; Electron bonds; Quantum chemistry; Wave function; Quantum theory
Año:2004
Volumen:108
Número:18
Página de inicio:4132
Página de fin:4137
DOI: http://dx.doi.org/10.1021/jp040014h
Título revista:Journal of Physical Chemistry A
Título revista abreviado:J Phys Chem A
ISSN:10895639
CODEN:JPCAF
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v108_n18_p4132_Lain

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Citas:

---------- APA ----------
Lain, L., Torre, A. & Bochicchio, R. (2004) . Studies of population analysis at the correlated level: Determination of three-center bond indices. Journal of Physical Chemistry A, 108(18), 4132-4137.
http://dx.doi.org/10.1021/jp040014h
---------- CHICAGO ----------
Lain, L., Torre, A., Bochicchio, R. "Studies of population analysis at the correlated level: Determination of three-center bond indices" . Journal of Physical Chemistry A 108, no. 18 (2004) : 4132-4137.
http://dx.doi.org/10.1021/jp040014h
---------- MLA ----------
Lain, L., Torre, A., Bochicchio, R. "Studies of population analysis at the correlated level: Determination of three-center bond indices" . Journal of Physical Chemistry A, vol. 108, no. 18, 2004, pp. 4132-4137.
http://dx.doi.org/10.1021/jp040014h
---------- VANCOUVER ----------
Lain, L., Torre, A., Bochicchio, R. Studies of population analysis at the correlated level: Determination of three-center bond indices. J Phys Chem A. 2004;108(18):4132-4137.
http://dx.doi.org/10.1021/jp040014h