Parametrization of the Hybrid Potential for Pairs of Neutral Atoms

Details Parametrization of the Hybrid Potential for Pairs of Neutral Atoms Parametrization of the Hybrid Potential for Pairs of Neutral Atoms

2006-06-20

arxiv.org/abs/q-bio/0606026v9

Biology

Quantitative Biology

Biomolecules

7 pages, 11 figures, includes lithium, sodium, & potassium dimers, minor corrections

Scientific paper

10.1140/epjd/e2007-00215-5

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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