Difficulties arise in the MO treatment of π-electron systems due to electron correlation. Current methods allow, explicitly to some extent, for horizontal correlation (i.e., correlation of electron motions parallel to the carbon skeleton) but not for vertical correlation, (i.e., correlation of electron interchange between the two π lobes). A method for doing this, first suggested by M. J. S. Dewar and C. E. Wulfman [J. Chem. Phys. 29, 158, (1958)], is outlined and applied to ethylene with satisfactory results.
Documento: | Artículo |
Título: | The SPO (split p-orbital) method and its application to ethylene |
Autor: | Dewar, M.J.S.; Hojvat, N.L. |
Filiación: | George Herbert Jones Laboratory, University of Chicago, Chicago, IL 37, United States Facultad de Ciencias Exactas, Universidad de Buenos Aires, Argentina |
Año: | 1961 |
Volumen: | 34 |
Número: | 4 |
Página de inicio: | 1232 |
Página de fin: | 1236 |
DOI: | http://dx.doi.org/10.1063/1.1731723 |
Título revista: | The Journal of Chemical Physics |
ISSN: | 00219606 |
Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v34_n4_p1232_Dewar |