title: Ground State Properties of the Polar Alkali-Metal-Ytterbium and Alkaline-Earth-Metal-Ytterbium Molecules: A Comparative Study.
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.
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University , Chengdu 610065, China.
authors.forename: Qinqin
authors.initials: Q
authors.lastname: Shao
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University , Chengdu 610065, China.
authors.forename: Lijuan
authors.initials: L
authors.lastname: Deng
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University , Chengdu 610065, China.
authors.forename: Xiaodong
authors.initials: X
authors.lastname: Xing
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University , Chengdu 610065, China.
authors.forename: Dezhi
authors.initials: D
authors.lastname: Gou
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University , Chengdu 610065, China.
authors.forename: Xiaoyu
authors.identifier: http://orcid.org/0000-0001-7489-9715
authors.initials: X
authors.lastname: Kuang
authors.affiliation: Laboratoire Aimé Cotton, CNRS, Université Paris-Sud, ENS Cachan, Université Paris-Saclay , 91405 Orsay, France.
authors.forename: Hui
authors.initials: H
authors.lastname: Li