Interaction potentials, electric moments, polarizabilities, and chemical reactions of YbCu, YbAg, and YbAu molecules

Abstract

Ultracold YbAg molecules have been recently proposed as promising candidates for electron electric dipole moment searches Verma et al (2020 Phys. Rev. Lett. 125 153201). Here, we calculate potential energy curves, permanent electric dipole and quadrupole moments, and static electric dipole polarizabilities for the YbCu, YbAg, and YbAu molecules in their ground electronic states. We use the coupled cluster method restricted to single, double, and noniterative triple excitations with large Gaussian basis sets, while the scalar relativistic effects are included within the small-core energy-consistent pseudopotentials. We find that the studied molecules are relatively strongly bound with the well depths of 5708 cm−1, 5253 cm−1, and 13349 cm−1 and equilibrium distances of 5.50 bohr, 5.79 bohr, and 5.55 bohr for YbCu, YbAg, and YbAu, respectively. They have large permanent electric dipole moments of 3.2D, 3.3D, and 5.3D at equilibrium distances, respectively. We also calculate equilibrium geometries and energies of corresponding trimers. The studied molecules are chemically reactive unless they are segregated in an optical lattice or shielded with external fields. The investigated molecules may find application in ultracold controlled chemistry, dipolar many-body physics, or precision measurement experiments.