Artículo
Ponec, R.; Bochicchio, R.C. "Nonlinear population analysis from geminal expansion of pair densities" (1995) International Journal of Quantum Chemistry. 54(2):99-105
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Abstract:
The nonlinear population analysis of pair densities introduced by one of us (R. B.) is reformulated using the geminal expansion of pair densities. The pair density in the geminal basis is idempotent and allows one to describe the bonding patterns as singlet‐and tripletlike contributions while still conserving the statistical nature of the original formalism. The new approach is applied to the analysis of pair densities derived from semiempirical MNDO calculations. The resulting values of pair populations of several simple molecules are discussed. © 1995 John Wiley & Sons, Inc. Copyright © 1995 John Wiley & Sons, Inc.
Registro:
| Documento: | Artículo |
| Título: | Nonlinear population analysis from geminal expansion of pair densities |
| Autor: | Ponec, R.; Bochicchio, R.C. |
| Filiación: | Institute of Chemical Process Fundamentals, Academy of Sciences of Czech Republic, Suchdol 2, Prague, 165 02, Czech Republic Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina |
| Año: | 1995 |
| Volumen: | 54 |
| Número: | 2 |
| Página de inicio: | 99 |
| Página de fin: | 105 |
| DOI: | http://dx.doi.org/10.1002/qua.560540205 |
| Título revista: | International Journal of Quantum Chemistry |
| Título revista abreviado: | Int J Quantum Chem |
| ISSN: | 00207608 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v54_n2_p99_Ponec |
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Citas:
---------- APA ----------
Ponec, R. & Bochicchio, R.C. (1995) . Nonlinear population analysis from geminal expansion of pair densities. International Journal of Quantum Chemistry, 54(2), 99-105.http://dx.doi.org/10.1002/qua.560540205
---------- CHICAGO ----------
Ponec, R., Bochicchio, R.C. "Nonlinear population analysis from geminal expansion of pair densities" . International Journal of Quantum Chemistry 54, no. 2 (1995) : 99-105.http://dx.doi.org/10.1002/qua.560540205
---------- MLA ----------
Ponec, R., Bochicchio, R.C. "Nonlinear population analysis from geminal expansion of pair densities" . International Journal of Quantum Chemistry, vol. 54, no. 2, 1995, pp. 99-105.http://dx.doi.org/10.1002/qua.560540205
---------- VANCOUVER ----------
Ponec, R., Bochicchio, R.C. Nonlinear population analysis from geminal expansion of pair densities. Int J Quantum Chem. 1995;54(2):99-105.http://dx.doi.org/10.1002/qua.560540205
