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arxiv: 0901.0077 · v6 · submitted 2008-12-31 · ⚛️ physics.chem-ph · physics.comp-ph

Accurate calculations of the dissociation energy, equilibrium distance and spectroscopic constants for the Yb dimer

classification ⚛️ physics.chem-ph physics.comp-ph
keywords relativisticbasisclusterconstantscorrelationdissociationdistanceenergy
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The dissociation energy, equilibrium distance, and spectroscopic constants for the $^1\Sigma_g^+$ ground state of the Yb$_2$ molecule are calculated. The relativistic effects are introduced through generalized relativistic effective core potentials with very high precision. The scalar relativistic coupled cluster method particularly well suited for closed-shell van-der-Waals systems is used for the correlation treatment. Extensive generalized correlation basis sets were constructed and employed. The relatively small corrections for high-order cluster amplitudes and spin-orbit interactions are taken into account using smaller basis sets and the spin-orbit density functional theory.

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