Long-range three-body atom–diatom potential for doublet Li3

[Display omitted] ► Ab initio surface of Li3 atom–diatom. ► Van der Waals expansion and separation of two body and many-body terms. ► Calculation of van der Waals terms by fitting. An accurate long-range ab initio potential energy surface has been calculated for the ground state X2A′ lithium trimer...

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Bibliographic Details
Published inChemical physics letters Vol. 529; pp. 23 - 26
Main Authors Byrd, Jason N., Michels, H. Harvey, Montgomery, John A., Côté, Robin
Format Journal Article
LanguageEnglish
Published Elsevier B.V 09.03.2012
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Summary:[Display omitted] ► Ab initio surface of Li3 atom–diatom. ► Van der Waals expansion and separation of two body and many-body terms. ► Calculation of van der Waals terms by fitting. An accurate long-range ab initio potential energy surface has been calculated for the ground state X2A′ lithium trimer in the frozen diatom approximation using all electron RCCSD (T). The 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 ab initio surface at long range.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2012.01.052