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...

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Autores principales: Dewar, M.J.S., Hojvat, N.L.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v34_n4_p1232_Dewar
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00219606_v34_n4_p1232_Dewar2023-10-03T14:24:42Z The SPO (split p-orbital) method and its application to ethylene Dewar, M.J.S. Hojvat, N.L. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v34_n4_p1232_Dewar
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
format JOUR
author Dewar, M.J.S.
Hojvat, N.L.
spellingShingle Dewar, M.J.S.
Hojvat, N.L.
The SPO (split p-orbital) method and its application to ethylene
author_facet Dewar, M.J.S.
Hojvat, N.L.
author_sort Dewar, M.J.S.
title The SPO (split p-orbital) method and its application to ethylene
title_short The SPO (split p-orbital) method and its application to ethylene
title_full The SPO (split p-orbital) method and its application to ethylene
title_fullStr The SPO (split p-orbital) method and its application to ethylene
title_full_unstemmed The SPO (split p-orbital) method and its application to ethylene
title_sort spo (split p-orbital) method and its application to ethylene
url http://hdl.handle.net/20.500.12110/paper_00219606_v34_n4_p1232_Dewar
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AT hojvatnl thesposplitporbitalmethodanditsapplicationtoethylene
AT dewarmjs sposplitporbitalmethodanditsapplicationtoethylene
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