Artículo
Ponec, R.; Bochicchio, R.C. "Nonlinear pair population analysis: The study of basis-set dependence" (1999) International Journal of Quantum Chemistry. 72(2):127-137
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Abstract:
The nonlinear pair population analysis recently introduced as a new means of visualization of bonding in molecules with complex bonding patterns was tested for the assumed sensitivity of calculated populations to the quality of the basis set The testing was performed on a series of several simple molecules ranging from systems well represented by the classical Lewis model of localized two-center two-electron (2c-2e) bonds to electron-deficient boranes containing three-center bonding. It has been shown that even if this basis-set sensitivity is slightly greater than for the closely related linear population analysis the dependence is not important enough to question the usefulness of this new approach for the analysis and visualization of bonding molecular systems. © 1999 John Wiley & Sons, Inc.
Registro:
| Documento: | Artículo |
| Título: | Nonlinear pair population analysis: The study of basis-set dependence |
| Autor: | Ponec, R.; Bochicchio, R.C. |
| Filiación: | Inst. of Chem. Process Fundamentals, Czech Academy of Sciences, Suchdol, Rozvojova 135, Prague 6, 165 02, Czech Republic Departamento de Fisica, Universidad de Buenos Aires, Ciudad Universitaria 1428, Buenos Aires, Argentina Consejo Nac. Invest. Cie. Technicas, Argentina |
| Año: | 1999 |
| Volumen: | 72 |
| Número: | 2 |
| Página de inicio: | 127 |
| Página de fin: | 137 |
| DOI: | http://dx.doi.org/10.1002/(SICI)1097-461X(1999)72:2<127::AID-QUA5>3.0.CO;2-2 |
| Título revista: | International Journal of Quantum Chemistry |
| Título revista abreviado: | Int J Quantum Chem |
| ISSN: | 00207608 |
| CODEN: | IJQCB |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v72_n2_p127_Ponec |
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Citas:
---------- APA ----------
Ponec, R. & Bochicchio, R.C. (1999) . Nonlinear pair population analysis: The study of basis-set dependence. International Journal of Quantum Chemistry, 72(2), 127-137.http://dx.doi.org/10.1002/(SICI)1097-461X(1999)72:2<127::AID-QUA5>3.0.CO;2-2
---------- CHICAGO ----------
Ponec, R., Bochicchio, R.C. "Nonlinear pair population analysis: The study of basis-set dependence" . International Journal of Quantum Chemistry 72, no. 2 (1999) : 127-137.http://dx.doi.org/10.1002/(SICI)1097-461X(1999)72:2<127::AID-QUA5>3.0.CO;2-2
---------- MLA ----------
Ponec, R., Bochicchio, R.C. "Nonlinear pair population analysis: The study of basis-set dependence" . International Journal of Quantum Chemistry, vol. 72, no. 2, 1999, pp. 127-137.http://dx.doi.org/10.1002/(SICI)1097-461X(1999)72:2<127::AID-QUA5>3.0.CO;2-2
---------- VANCOUVER ----------
Ponec, R., Bochicchio, R.C. Nonlinear pair population analysis: The study of basis-set dependence. Int J Quantum Chem. 1999;72(2):127-137.http://dx.doi.org/10.1002/(SICI)1097-461X(1999)72:2<127::AID-QUA5>3.0.CO;2-2
