Knowledge Bank

One electron model calculations of the barriers to internal rotation or inversion in $H2O2,H2S2,C2H6$ and $NH3$ were made for various reasonable choices of input atomic data. Predicted equilibrium geometries and barrier heights suggest that the method is promising for estimating angles and for energies at fixed nearest neighbor interatomic distances. Predictions are significantly affected by the choice of atomic orbitals and VSIP parameters employed. Results are consistent with the thesis that electron kinetic energy is much more important than electron repulsion in determining molecular geometry.