ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 26, Number 3
JKCSEZ 26(3)
June 20, 1982 

In order to analyze the role of axial carbon atoms in rotational barrier of ethane, we take the carbonless ethane, as a model, which is made of six hydrogens in coordinates of ethane. The energy of the system is calculated by McWeeny's open-shell restricted Hartree-Foch selfconsistent-field (RHF-SCF) method, and the transition density on the staggered-to-eclipsed rotation is examined. As being expected, the eclipsed form of the model is more stable than the staggered one. Through the transition density comparison of this model and real ethane, it is found that the existence of the axial carbon atoms induces the electronic density to be diluted in the vicinity of protonic sites and to be attracted to the region of carbon atoms or further to C-C bond region as the barrier is traversed. This migration of electronic charge tell us that the barrier to the internal rotation of ethane originates from the fact that the magnitude of electronic energy depression is not large enough to offset the increased nuclear-nuclear repulsion on the staggered-to-eclipsed rotation.