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

TL;DR

This paper calculates detailed electronic properties of YbCu, YbAg, and YbAu molecules, revealing their potential for ultracold physics and precision measurements, with implications for controlled chemistry and many-body physics.

Contribution

The study provides comprehensive potential energy curves, electric moments, and polarizabilities for YbCu, YbAg, and YbAu molecules using advanced coupled cluster methods, including relativistic effects.

Findings

Molecules are relatively strongly bound with specific well depths and equilibrium distances.

They possess large permanent electric dipole moments suitable for ultracold experiments.

The molecules are chemically reactive unless isolated or shielded.

Abstract

Ultracold YbAg molecules have been recently proposed as promising candidates for electron electric dipole moment searches [Verma, Jayich, and Vutha, Phys. Rev. Lett. 125, 153201 (2020)]. 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$^{-1}$, 13349$\,$cm$^{-1}$ and equilibrium distances of 5.50$\,$bohr, 5.79$\,$bohr, 5.55$\,$bohr for the YbCu, YbAg, and YbAu, respectively. They have large permanent electric dipole moments of 3.2$\,$D, 3.3$\,$D, and 5.3$\,$D 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.