Approach to Partially Predetermining Molecular Electronic Structure. The Li He Interaction Potential

Abstract

The utility of the simplest possible formulation of the group function method of McWeeney for electronic structure calculations of systems involving identifiable molecular subunits is discussed. The method is applied to the calculation of the Li He interaction potential in order to provide a means of identifying the interaction energy as an electrostatic interaction, a backbonding interaction and a full molecular orbital SCF interaction. Some interesting results for methods of integrated charge analysis are also discussed.