Accurate calculations of the dissociation energy, equilibrium distance and spectroscopic constants for the Yb dimer
Abstract
The dissociation energy, equilibrium distance, and spectroscopic constants for the 1g+ ground state of the Yb2 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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