ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 23, Number 1
JKCSEZ 23(1)
February 20, 1979 

The origin of barriers to internal rotation of hydrogen peroxide and ethane is investigated by using the concept of Bonding and Antibonding Regions. The strong bond formations between the axial and end atoms on the same side make the real charge densities in these molecules less dependent on conformations than those in the hypothetical molecules having no axial atoms. Thus, the existence of the axial atoms should induce the migration of the transition density from the Bonding region to the Antibonding region. Barrier to internal rotation can be understood in terms of this migration of the transition density to such an extent that the change in nuclear-nuclear repulsion energy becomes the dominating part of the total perturbation energy.