Parametrization of the Hybrid Potential for Pairs of Neutral Atoms

Abstract

The hybrid form is a combination of the Rydberg potential and the London inverse-sixth-power energy. It is accurate at all relevant distance scales and simple enough for use in all-atom simulations of biomolecules. One may compute the parameters of the hybrid potential for the ground state of a pair of neutral atoms from their internuclear separation, the depth and curvature of their potential at its minimum, and from their van der Waals coefficient of dispersion.Comment: 7 pages, 11 figures, includes lithium, sodium, & potassium dimers, minor correction