Long range intermolecular forces in triatomic systems: connecting the atom-diatom and atom-atom-atom representations
Marko T. Cvitas, Pavel Soldan, Jeremy M. Hutson
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 C6 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 C8 coefficients. The resulting expressions are applied to dispersion coefficients for Li + Li2 (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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