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Abstract:

This paper reports the relationships among different covalent bond-order concepts, second-order cumulant densities, and atomic populations of effectively unpaired electrons. This framework leads to the derivation of suitable formulas to perform population analyses at correlated level in Mulliken and topological versions. Numerical determinations in some molecules confirm the usefulness of these proposals for describing chemical bondings.

Registro:

Documento: Artículo
Título:Bond orders and their relationships with cumulant and unpaired electron densities
Autor:Torre, A.; Lain, L.; 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 Natuales, Universidad de Buenos Aires, Ciudad Universitaria 1428, Buenos Aires, Argentina
Palabras clave:Chemical bonds; Derivatives; Electronic structure; Topology; Bond-order concepts; Carrier concentration
Año:2003
Volumen:107
Número:1
Página de inicio:127
Página de fin:130
DOI: http://dx.doi.org/10.1021/jp021883e
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_v107_n1_p127_Torre

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  • Bochicchio, R.C., Torre, A., Lain, L., Ponec, R., to be submitted for publication

Citas:

---------- APA ----------
Torre, A., Lain, L. & Bochicchio, R. (2003) . Bond orders and their relationships with cumulant and unpaired electron densities. Journal of Physical Chemistry A, 107(1), 127-130.
http://dx.doi.org/10.1021/jp021883e
---------- CHICAGO ----------
Torre, A., Lain, L., Bochicchio, R. "Bond orders and their relationships with cumulant and unpaired electron densities" . Journal of Physical Chemistry A 107, no. 1 (2003) : 127-130.
http://dx.doi.org/10.1021/jp021883e
---------- MLA ----------
Torre, A., Lain, L., Bochicchio, R. "Bond orders and their relationships with cumulant and unpaired electron densities" . Journal of Physical Chemistry A, vol. 107, no. 1, 2003, pp. 127-130.
http://dx.doi.org/10.1021/jp021883e
---------- VANCOUVER ----------
Torre, A., Lain, L., Bochicchio, R. Bond orders and their relationships with cumulant and unpaired electron densities. J Phys Chem A. 2003;107(1):127-130.
http://dx.doi.org/10.1021/jp021883e