Local hardness equalization and the principle of maximum hardness

摘要

The chemical potential, hardness, and hyperhardnesses equalization principles are used to show that the leading term associated with charge transfer in the total interaction energy among the fragments in which a molecule is divided is directly proportional to minus the hardness of the molecule in its ground state, as established by the principle of maximum hardness. The additional terms in the interaction energy, associated with the changes in the external potential of the fragments, provide explanation for deviations between the point of maximum hardness and the point of minimum energy. It is also found that the dual descriptor plays a very important role in hardness equalization.