Cancellation of Kinetic and Potential Energy in Atoms, Molecules, and Solids

Abstract

In the energy levels of valence electrons in atoms, molecules, solids, and liquids, there is a contribution from the large negative potential energy inside the core of the atom and the large positive kinetic energy which the electron has there. The kinetic energy can be represented by a repulsive pseudopotential that cancels most of the potential energy inside the core. The explicit representation of the pseudopotential is now developed further to demonstrate more clearly the extent of the cancellation. The formalism justifies the simple models for valence electrons. It is also used to relate similar atoms from different rows of the periodic table, and in particular to discuss the systematic trends in the energy levels of the alkali and noble metal atoms. (auth)