Applications of a simple molecular wavefunction. Part 14.—Potential barriers in some small related molecules

Abstract

The FSGO method has been used, with a minimal basis set, to study the potential energy variation with internal rotation in the molecules CH₃NH₂, CH₃OH, N₂H₄ and NH₂OH (H₂O₂ was studied previously). The calculated results are in qualitative agreement with experiment, except for molecules for which the calculated inter-bond angles are too small (N₂H₄). When the experimental angles are used in this calculation, the shape of the potential energy curve is in reasonable agreement with experiment. The nature of the potential energy barriers is investigated, and it is concluded that the attractive and repulsive forces are at a maximum for the equilibrium configurations of the molecules.