Artículo
Medrano, J.A.; Reale, H.F. "A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state" (1985) Journal of Molecular Structure: THEOCHEM. 22(1-5):259-272
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Abstract:
A detailed study for different torsion angles of the HF-PRDDO and GVB-PRDDO wavefunctions of ethylene is made, including the correlation energy obtained through the GVB formalism, non-analiticities in certain HF-predicted curves, valency and degree of bonding, and the ability of the methods to describe the diradical character of the system. GVB corrects all the inadequacies of the HF description, allows a far better prediction of the torsion barrier and describes correctly the diradical character of ethylene. © 1985.
Registro:
| Documento: | Artículo |
| Título: | A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state |
| Autor: | Medrano, J.A.; Reale, H.F. |
| Filiación: | Department of Physics, University of Buenos Aires, Facultad de Ciencias Exactes y Naturales, 1428 Buenos Aires, Argentina |
| Año: | 1985 |
| Volumen: | 22 |
| Número: | 1-5 |
| Página de inicio: | 259 |
| Página de fin: | 272 |
| DOI: | http://dx.doi.org/10.1016/0166-1280(85)85073-9 |
| Título revista: | Journal of Molecular Structure: THEOCHEM |
| Título revista abreviado: | J. Mol. Struct. THEOCHEM |
| ISSN: | 01661280 |
| CODEN: | THEOD |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v22_n1-5_p259_Medrano |
Referencias:
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Citas:
---------- APA ----------
Medrano, J.A. & Reale, H.F. (1985) . A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state. Journal of Molecular Structure: THEOCHEM, 22(1-5), 259-272.http://dx.doi.org/10.1016/0166-1280(85)85073-9
---------- CHICAGO ----------
Medrano, J.A., Reale, H.F. "A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state" . Journal of Molecular Structure: THEOCHEM 22, no. 1-5 (1985) : 259-272.http://dx.doi.org/10.1016/0166-1280(85)85073-9
---------- MLA ----------
Medrano, J.A., Reale, H.F. "A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state" . Journal of Molecular Structure: THEOCHEM, vol. 22, no. 1-5, 1985, pp. 259-272.http://dx.doi.org/10.1016/0166-1280(85)85073-9
---------- VANCOUVER ----------
Medrano, J.A., Reale, H.F. A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state. J. Mol. Struct. THEOCHEM. 1985;22(1-5):259-272.http://dx.doi.org/10.1016/0166-1280(85)85073-9
