The SPO (split p-orbital) method and its application to ethylene
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 elect...
Guardado en:
| Publicado: |
1961
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v34_n4_p1232_Dewar http://hdl.handle.net/20.500.12110/paper_00219606_v34_n4_p1232_Dewar |
| Aporte de: |
| Sumario: | 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. |
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