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Parametrization of the Hybrid Potential for Pairs of Neutral Atoms

Kevin Cahill
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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.

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Kevin Cahill. 2007-06-22. Parametrization of the Hybrid Potential for Pairs of Neutral Atoms. https://doi.org/10.1140/epjd%2Fe2007-00215-5

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