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Article Dans Une Revue Chemical Physics Letters Année : 2019

The low-lying adiabatic states of the K + 2 alkali dimer

Résumé

Despite the simplicity of the K + 2 alkali dimer with a single active electron, comparison of the ab-initio results of Berriche et al. [1] with those of Magnier and Frécon [2] based on a model potential approach reveals a number of serious disagreement concerning several excited states. In particular, the 5 2 Σ + u , 6 2 Σ + g , 6 2 Σ + u , 7 2 Σ + g , 7 2 Σ + u , 3 2 Π g , 4 2 Π g and 2 2 ∆ u states which are found to be repulsive by Magnier and Frécon, but attractive when ab-initio techniques are employed. To clarify the origin of this disagreement, the adiabatic energies and spectroscopic constants are re-computed for the low-lying states of the K + 2 alkali dimer within a model potential framework. Contrary to the claims of Magnier and Frécon, the new results based on a model potential approach agree well with the ab-initio ones.
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Dates et versions

hal-02169263 , version 1 (01-07-2019)

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Djamal Rabli, Ronald Mccarroll. The low-lying adiabatic states of the K + 2 alkali dimer. Chemical Physics Letters, 2019, 723, pp.82-88. ⟨10.1016/j.cplett.2019.02.051⟩. ⟨hal-02169263⟩
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