dorsal/arxiv
View SchemaComputational Consequences of Neglected First-Order van der Waals Forces
| Authors | Kevin Cahill, V. Adrian Parsegian |
|---|---|
| Categories | |
| ArXiv ID | q-bio/0312005 |
| URL | https://arxiv.org/abs/q-bio/0312005 |
Abstract
We have computed the widely neglected first-order interaction between neutral atoms. At interatomic separations typical of condensed media, it is nearly equal to the 1/r^6 second-order London energy inferred from interactions in gasses. Our results, without the exchange forces that lead to covalent bonding, suggest that the quality of non-bonding attraction between neutral atoms of molecules in condensed media differs from the 1/r^6 form usually ascribed to it. If we add first-order and all second-order terms, we obtain energies nearly five times the 1/r^6 London energies which dominate only at the atomic separations found in gasses. For computation, we propose a practical, accurate form of energy to replace the qualitatively inaccurate Lennard-Jones and harmonic forms casually assumed to hold at the interatomic separations found in condensed media.
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"abstract": "We have computed the widely neglected first-order interaction between neutral\natoms. At interatomic separations typical of condensed media, it is nearly\nequal to the 1/r^6 second-order London energy inferred from interactions in\ngasses. Our results, without the exchange forces that lead to covalent bonding,\nsuggest that the quality of non-bonding attraction between neutral atoms of\nmolecules in condensed media differs from the 1/r^6 form usually ascribed to\nit. If we add first-order and all second-order terms, we obtain energies nearly\nfive times the 1/r^6 London energies which dominate only at the atomic\nseparations found in gasses. For computation, we propose a practical, accurate\nform of energy to replace the qualitatively inaccurate Lennard-Jones and\nharmonic forms casually assumed to hold at the interatomic separations found in\ncondensed media.",
"arxiv_id": "q-bio/0312005",
"authors": [
"Kevin Cahill",
"V. Adrian Parsegian"
],
"categories": [
"q-bio.BM",
"q-bio.QM"
],
"title": "Computational Consequences of Neglected First-Order van der Waals Forces",
"url": "https://arxiv.org/abs/q-bio/0312005"
},
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