Abstract:
The pair population analysis developed some time ago as a straightforward link between quantum chemical and classical picture of bonding was generalized by incorporating its formalism into the framework of AIM theory. A detailed numerical comparison between the results derived from the original pair population analysis and those from AIM generalization is reported. On the basis of this comparison, the reliability of both approaches is evaluated. In addition to this a numerical test of the accuracy of the Lewis electron pair model is also reported. © 2000 American Chemical Society.
Registro:
Documento: |
Artículo
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Título: | Pair population analysis within AIM theory |
Autor: | Bochicchio, R.; Ponec, R.; Lain, L.; Torre, A. |
Filiación: | Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciitdad Universitaria, 1428 Buenos Aires, Argentina Institute of Chemical Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol 2, 16502, Czech Republic Departamento de Quimica Fisica, Facultad de Ciencias, Universidad Del Pais Vasco, Apdo. 644, E-48080, Bilbao, Spain
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Palabras clave: | Chemical bonds; Mathematical models; Molecules; Numerical methods; Quantum theory; Lewis electron pair model; Pair population analysis; Quantum chemistry; Electronic structure |
Año: | 2000
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Volumen: | 104
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Número: | 40
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Página de inicio: | 9130
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Página de fin: | 9135
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DOI: |
http://dx.doi.org/10.1021/jp001062e |
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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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v104_n40_p9130_Bochicchio |
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Citas:
---------- APA ----------
Bochicchio, R., Ponec, R., Lain, L. & Torre, A.
(2000)
. Pair population analysis within AIM theory. Journal of Physical Chemistry A, 104(40), 9130-9135.
http://dx.doi.org/10.1021/jp001062e---------- CHICAGO ----------
Bochicchio, R., Ponec, R., Lain, L., Torre, A.
"Pair population analysis within AIM theory"
. Journal of Physical Chemistry A 104, no. 40
(2000) : 9130-9135.
http://dx.doi.org/10.1021/jp001062e---------- MLA ----------
Bochicchio, R., Ponec, R., Lain, L., Torre, A.
"Pair population analysis within AIM theory"
. Journal of Physical Chemistry A, vol. 104, no. 40, 2000, pp. 9130-9135.
http://dx.doi.org/10.1021/jp001062e---------- VANCOUVER ----------
Bochicchio, R., Ponec, R., Lain, L., Torre, A. Pair population analysis within AIM theory. J. Phys. Chem. A. 2000;104(40):9130-9135.
http://dx.doi.org/10.1021/jp001062e