Highly polar molecules consisting of a silver atom interacting with an alkali-metal or alkaline-earth-metal atom

We theoretically investigated the properties of highly polar diatomic molecules containing ²S-state transition-metal atoms and proposed these molecules possessing unprecedentedly large permanent electric dipole moments in their ground states for a new generation of ultracold physics and chemistry experiments. We calculated potential energy curves, permanent electric dipole moments, spectroscopic constants, and leading long-range dispersion-interaction coefficients for molecules consisting of either a Cu and Ag atom interacting with an alkali-metal (Li, Na, K, Rb, Cs, Fr) or alkaline-earth-metal (Be, Mg, Ca, Sr, Ba, Ra, Yb) atom. We used ab initio electronic structure methods, such as the coupled cluster and configuration interaction ones, with large Gaussian basis sets and small-core relativistic energy-consistent pseudopotentials. We predicted that the studied molecules in the ground electronic state are strongly bound with highly polarized covalent or ionic bonds resulting in very large permanent electric dipole moments. We found that highly excited vibrational levels have maximal electric dipole moments, e.g., exceeding 13 debye for CsAg and 6 debye for BaAg. The studied molecules may find application in ultracold dipolar many-body physics, controlled chemistry, or precision measurement experiments, which are planned in Warsaw.