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Ground State Properties of the Polar Alkali-Metal-Ytterbium and Alkaline-Earth-Metal-Ytterbium Molecules: A Comparative Study.
Title Ground State Properties of the Polar Alkali-Metal-Ytterbium and Alkaline-Earth-Metal-Ytterbium Molecules: A Comparative Study.
Authors Shao, Q.; Deng, L.; Xing, X.; Gou, D.; Kuang, X.; Li, H.
Journal J Phys Chem A
DOI 10.1021/acs.jpca.6b11741
Abstract

The accurate knowledge of electronic properties is important for creating and manufacturing ultracold molecules. We report here the ab initio quantum chemistry calculations on the properties of alkali-metal-ytterbium AM-Yb (AM = Li, Na, K, Rb, Cs) and alkaline-earth-metal-ytterbium AEM-Yb (AEM = Be, Mg, Ca, Sr, Ba) molecules for their electronic ground state. The potential energy curves (PECs) and permanent dipole moments (PDMs) are calculated on the basis of the multireference configuration interaction (MRCI) level of theory, where the core-valence correlations and scalar relativistic effects are included. The related spectroscopic constants are also determined. The results demonstrate that the dissociation energies and PDMs of AEM-Yb are smaller than those of AM-Yb molecules, and an interesting trend of the dissociation energy has been observed. This work provides favorable information for the experimental study of forming ultracold molecules via photoassociation technique.