Rydberg-London Potential for Diatomic Molecules and Unbonded Atom Pairs

Details Rydberg-London Potential for Diatomic Molecules and Unbonded Atom Pairs Rydberg-London Potential for Diatomic Molecules and Unbonded Atom Pairs

2004-10-17

arxiv.org/abs/q-bio/0410018v1

Journal of Chemical Physics 121 (#22), 10839-10842, 2004

Biology

Quantitative Biology

Biomolecules

Five pages, 10 figures

Scientific paper

10.1063/1.1830011

We propose and test a pair potential that is accurate at all relevant distances and simple enough for use in large-scale computer simulations. A combination of the Rydberg potential from spectroscopy and the London inverse-sixth-power energy, the proposed form fits spectroscopically determined potentials better than the Morse, Varnshi, and Hulburt-Hirschfelder potentials and much better than the Lennard-Jones and harmonic potentials. At long distances, it goes smoothly to the correct London force appropriate for gases and preserves van der Waals's "continuity of the gas and liquid states," which is routinely violated by coefficients assigned to the Lennard-Jones 6-12 form.

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