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The effect of geometrical relaxation on the rotational barrier of ethane
β Scribed by Evi Honegger
- Book ID
- 113256849
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 525 KB
- Volume
- 187
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
Receised 7 February -969 Distortional effects on the barrier to L?p?nal rotation of ethane x-e investigated through ab tnttto calculations. yielding a theoretical barrier of 3.071 kcal/mole (experimental 2.928 kcal/mole). The com-Lwted barrier is 3.064 kcal/moIe ior borazane and 1.44 kcal/mole for m
In an effort to deduce the source of the.cttine internalrotation barrier, we have investigated the contributions of exchange energy and orthogonzlity: ti4io effects that are required by the Pauli principle. Fully ~tisymm~~~e~, ~partially antisymmctrizcd and non-anti;:?nmetrized optimized orbital pro