The boundaries defining the electronic energy level set topologies in abstract nuclear charge spaceNZ of molecular systems are analyzed. Several rigorous properties are derived, from which new results on geometryhyphen;independent constraints of electronic energy hypersurfaces are obtained. The asymptotic behavior of the boundaries at atomic pairwisendash;infinite separation is approximated making use of density functional theory. The relationships obtained for such a boundary allow one to evaluate very simply (just with a pocket calculator) upper and lower bounds to the electronic energy which are of interest in the study of chemical reactions and conformations. The procedure is also applied to discuss the feasibility of certain molecular ionization processes, as well as to derive some inequalities concerning atomic ionization potentials.
展开▼
