Van der Waals molecules consisting of a zinc or cadmium atom interacting with an alkali-metal or alkaline-earth-metal atom

TL;DR

This paper provides theoretical calculations of properties for diatomic molecules involving Zn or Cd with alkali or alkaline-earth metals, highlighting their weak van der Waals interactions and potential use in ultracold physics.

Contribution

It offers the first comprehensive ab initio study of these molecules' potential energy curves, dipole moments, and spectroscopic constants.

Findings

Molecules are weakly bound van der Waals complexes.

Ground states have small permanent electric dipole moments.

Results are useful for ultracold spectroscopy and chemistry applications.

Abstract

Alkaline-earth-like transition-metal atoms such as Zn and Cd are promising candidates for precision measurements and quantum many-body physics experiments. Here, we theoretically investigate the properties of diatomic molecules containing these closed-shell atoms. We calculate potential energy curves, permanent electric dipole moments, and spectroscopic constants for molecules consisting of either a Zn or Cd atom interacting with an alkali-metal (Li, Na, K, Rb, Cs, Fr) or alkaline-earth-metal (Be, Mg, Ca, Sr, Ba, Ra) atom. We use the ab initio electronic structure coupled cluster method with single, double, and triple excitations combined with large Gaussian basis sets and small-core relativistic energy-consistent pseudopotentials for heavier atoms. We predict that the studied molecules in the ground electronic state are chemically reactive weakly bound van der Waals complexes with small permanent electric dipole moments. The present results may be useful for spectroscopy and application of the studied molecules in modern ultracold physics and chemistry experiments.