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arxiv: 1105.1090 · v2 · pith:SWGS7E4Tnew · submitted 2011-05-05 · ⚛️ physics.chem-ph

Long-range three-body atom-diatom potential for doublet Li{}₃

classification ⚛️ physics.chem-ph
keywords initiobasisdispersionlimitlong-rangepotentialsurfacethree-body
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An accurate long-range {\em ab initio} potential energy surface has been calculated for the ground state ${}^2A'$ 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.

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