dorsal/arxiv
View SchemaRydberg-London Potential for Diatomic Molecules and Unbonded Atom Pairs
| Authors | Kevin Cahill, V. Adrian Parsegian |
|---|---|
| Categories | |
| ArXiv ID | q-bio/0410018 |
| URL | https://arxiv.org/abs/q-bio/0410018 |
| DOI | 10.1063/1.1830011 |
| Journal | Journal of Chemical Physics 121 (#22), 10839-10842, 2004 |
Abstract
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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"abstract": "We propose and test a pair potential that is accurate at all relevant\ndistances and simple enough for use in large-scale computer simulations. A\ncombination of the Rydberg potential from spectroscopy and the London\ninverse-sixth-power energy, the proposed form fits spectroscopically determined\npotentials better than the Morse, Varnshi, and Hulburt-Hirschfelder potentials\nand much better than the Lennard-Jones and harmonic potentials. At long\ndistances, it goes smoothly to the correct London force appropriate for gases\nand preserves van der Waals\u0027s \"continuity of the gas and liquid states,\" which\nis routinely violated by coefficients assigned to the Lennard-Jones 6-12 form.",
"arxiv_id": "q-bio/0410018",
"authors": [
"Kevin Cahill",
"V. Adrian Parsegian"
],
"categories": [
"q-bio.BM",
"q-bio.QM"
],
"doi": "10.1063/1.1830011",
"journal_ref": "Journal of Chemical Physics 121 (#22), 10839-10842, 2004",
"title": "Rydberg-London Potential for Diatomic Molecules and Unbonded Atom Pairs",
"url": "https://arxiv.org/abs/q-bio/0410018"
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