English

Long-range three-body atom-diatom potential for doublet Li${}_3$

Chemical Physics 2015-05-28 v2

Abstract

An accurate long-range {\em ab initio} potential energy surface has been calculated for the ground state 2A{}^2A' lithium trimer in the frozen diatom approximation using all electron RCCSD(T). The {\em ab initio} energies are corrected for basis set superposition error and extrapolated to the complete basis limit. Molecular van der Waals dispersion coefficients and three-body dispersion damping terms for the atom-diatomic dissociation limit are presented from a linear least squares fit and shown to be an essentially exact representation of the {\em ab initio} surface at large range.

Keywords

Cite

@article{arxiv.1105.1090,
  title  = {Long-range three-body atom-diatom potential for doublet Li${}_3$},
  author = {Jason N. Byrd and John A. Montgomery, and H. Harvey Michels and Robin Côté},
  journal= {arXiv preprint arXiv:1105.1090},
  year   = {2015}
}
R2 v1 2026-06-21T18:03:19.951Z