dorsal/arxiv
View SchemaLong range intermolecular forces in triatomic systems: connecting the atom-diatom and atom-atom-atom representations
| Authors | Marko T. Cvitas, Pavel Soldan, Jeremy M. Hutson |
|---|---|
| Categories | |
| ArXiv ID | physics/0505131 |
| URL | https://arxiv.org/abs/physics/0505131 |
| DOI | 10.1080/00268970500224523 |
Abstract
The long-range forces that act between three atoms are analysed in both atom-diatom and atom-atom-atom representations. Expressions for atom-diatom dispersion coefficients are obtained in terms of 3-body nonadditive coefficients. The anisotropy of atom-diatom C_6 dispersion coefficients arises primarily from nonadditive triple-dipole and quadruple-dipole forces, while pairwise-additive forces and nonadditive triple-dipole and dipole-dipole-quadrupole forces contribute significantly to atom-diatom C_8 coefficients. The resulting expressions are applied to dispersion coefficients for Li + Li_2 (triplet) and recommendations are made for the best way to obtain global triatomic potentials that dissociate correctly both to three separated atoms and to an atom and a diatomic molecule.
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"abstract": "The long-range forces that act between three atoms are analysed in both\natom-diatom and atom-atom-atom representations. Expressions for atom-diatom\ndispersion coefficients are obtained in terms of 3-body nonadditive\ncoefficients. The anisotropy of atom-diatom C_6 dispersion coefficients arises\nprimarily from nonadditive triple-dipole and quadruple-dipole forces, while\npairwise-additive forces and nonadditive triple-dipole and\ndipole-dipole-quadrupole forces contribute significantly to atom-diatom C_8\ncoefficients. The resulting expressions are applied to dispersion coefficients\nfor Li + Li_2 (triplet) and recommendations are made for the best way to obtain\nglobal triatomic potentials that dissociate correctly both to three separated\natoms and to an atom and a diatomic molecule.",
"arxiv_id": "physics/0505131",
"authors": [
"Marko T. Cvitas",
"Pavel Soldan",
"Jeremy M. Hutson"
],
"categories": [
"physics.atm-clus",
"physics.atom-ph"
],
"doi": "10.1080/00268970500224523",
"title": "Long range intermolecular forces in triatomic systems: connecting the atom-diatom and atom-atom-atom representations",
"url": "https://arxiv.org/abs/physics/0505131"
},
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