Abstract
The origin of the rotational barrier of ethane has been analyzed in terms of one- and two-electron integrals over localized orbitais. Although the height of the rotational barrier depends only slightly on the assumption of either rigid or relaxing methyl groups, the rationalization of its origin differs markedly. It is argued that a heuristically useful rationalization has to take both rigid rotation and geometrical relaxation into account. Therefore the dependency of the one- and two-electron integrals on the internal-structure parameters has been determined
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