A study of the ethane internal rotation barrier

In an effort to deduce the source of the ethane internal rotation barrier, we have investigated the contributions of exchange energy and orthogonality: two effects that are required by the Pauli principle. Fully antisymmetrized, partially antisymmetrized and non-antisymmetrized optimized orbital pro...

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Bibliographic Details
Published in:Chemical physics letters 1975-03, Vol.31 (3), p.462-466
Main Authors: Christiansen, Philip A., Palke, William E.
Format: Article
Language:English
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Summary:In an effort to deduce the source of the ethane internal rotation barrier, we have investigated the contributions of exchange energy and orthogonality: two effects that are required by the Pauli principle. Fully antisymmetrized, partially antisymmetrized and non-antisymmetrized optimized orbital product wavefunctions were determined. Results show that the exchange energy contribution to the barrier is negligible only when it is evaluated from energy-localized orbitals; even in this case the small total results from cancellation of large contributions. The barrier is apparently caused by the orthogonality that is required between CH orbitals on opposite ends of the molecule. The CC bond has insignificant participation in this effect.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(75)85064-0