Artículo
Natiello, M.A.; Reale, H.F.; Medrano, J.A. "A generalized formalism of the quantum theory of valence and bonding" (1985) Journal of Computational Chemistry. 6(2):108-115
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Abstract:
General definitions of valence, degree of bonding between pairs of atoms, and atomic anisotropy and reactivity are given. They can be applied to closed‐ or open‐shell molecular wave functions (in the semiempirical, quasi or full ab initio SCF levels), as well as to GVB ones. The properties and usefulness of the definitions are discussed as well as their relation to former empirical notions. Examples of their application are also reported. Copyright © 1984 John Wiley & Sons, Inc.
Registro:
| Documento: | Artículo |
| Título: | A generalized formalism of the quantum theory of valence and bonding |
| Autor: | Natiello, M.A.; Reale, H.F.; Medrano, J.A. |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón I, Buenos Aires, 1428, Argentina |
| Año: | 1985 |
| Volumen: | 6 |
| Número: | 2 |
| Página de inicio: | 108 |
| Página de fin: | 115 |
| DOI: | http://dx.doi.org/10.1002/jcc.540060205 |
| Título revista: | Journal of Computational Chemistry |
| Título revista abreviado: | J. Comput. Chem. |
| ISSN: | 01928651 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v6_n2_p108_Natiello |
Referencias:
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- Natiello, M.A., Medrano, J.A., (1984) Chem. Phys. Lett., 105, p. 180
- Natiello, M.A., Medrano, J.A., (1984) Chem. Phys. Lett., 110, p. 445
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- Halgren, T.A., Lipscomb, W.N., Self-consistent-field wavefunctions for complex molecules. The approximation of partial retention of diatomic differential overlap (1973) The Journal of Chemical Physics, 58, p. 1569
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- Natiello, M.A., Medrano, J.A., (1983) Quantum Chemistry Program Exchange Bulletin, 3, p. 58
- Coulson, C.A., O'Leary, B., Mallion, R.B., (1978) Huckel Theory for Organic Chemists, , Academic, New York
Citas:
---------- APA ----------
Natiello, M.A., Reale, H.F. & Medrano, J.A. (1985) . A generalized formalism of the quantum theory of valence and bonding. Journal of Computational Chemistry, 6(2), 108-115.http://dx.doi.org/10.1002/jcc.540060205
---------- CHICAGO ----------
Natiello, M.A., Reale, H.F., Medrano, J.A. "A generalized formalism of the quantum theory of valence and bonding" . Journal of Computational Chemistry 6, no. 2 (1985) : 108-115.http://dx.doi.org/10.1002/jcc.540060205
---------- MLA ----------
Natiello, M.A., Reale, H.F., Medrano, J.A. "A generalized formalism of the quantum theory of valence and bonding" . Journal of Computational Chemistry, vol. 6, no. 2, 1985, pp. 108-115.http://dx.doi.org/10.1002/jcc.540060205
---------- VANCOUVER ----------
Natiello, M.A., Reale, H.F., Medrano, J.A. A generalized formalism of the quantum theory of valence and bonding. J. Comput. Chem. 1985;6(2):108-115.http://dx.doi.org/10.1002/jcc.540060205
