Long range intermolecular forces in triatomic systems: connecting the atom-diatom and atom-atom-atom representations

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.

To be published in a special issue of Molecular Physics in honour of Mark Child

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Cited by in corpus (10)

• Perspective on integrating machine learning into computational chemistry and materials science
• Formation and interactions of cold and ultracold molecules: new challenges for interdisciplinary physics
• Molecular collisions in ultracold atomic gases
• Interactions and dynamics in Li + Li_2 ultracold collisions
• Feshbach resonances in ultracold atom-molecule collisions
• Formation of molecular oxygen in ultracold O + OH reaction
• The long-range non-additive three-body dispersion interactions for the rare gases, alkali and alkaline-earth atoms
• Long-range three-body atom-diatom potential for doublet Li${}_3$
• Calculations of long-range three-body interactions for Li($2{}^{2}S$)-Li($2{}^{2}S$)-Li($2{}^{2}P$)
• Formation of ultracold triatomic molecules by electric microwave association