Long range intermolecular forces in triatomic systems: connecting the atom-diatom and atom-atom-atom representations
摘要
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.
引用
@article{arxiv.physics/0505131,
title = {Long range intermolecular forces in triatomic systems: connecting the atom-diatom and atom-atom-atom representations},
author = {Marko T. Cvitas and Pavel Soldan and Jeremy M. Hutson},
journal= {arXiv preprint arXiv:physics/0505131},
year = {2009}
}
备注
To be published in a special issue of Molecular Physics in honour of Mark Child