Prospects for ultracold polar and magnetic chromium-closed-shell-atom molecules

TL;DR

This paper investigates the electronic ground states of chromium-based polar and paramagnetic molecules using advanced ab initio methods, providing data crucial for ultracold physics applications.

Contribution

It presents detailed ab initio calculations of potential energy curves, electric dipole moments, polarizabilities, and dispersion coefficients for chromium-alkaline-earth and chromium-ytterbium molecules, highlighting their potential in ultracold physics.

Findings

Computed potential energy curves for CrX and CrYb molecules.

Determined electric dipole moments and polarizabilities.

Reported dispersion coefficients (C6) for long-range interactions.

Abstract

The properties of the electronic ground state of the polar and paramagnetic chromium--closed-shell-atom molecules have been investigated. State-of-the-art \textit{ab initio} techniques have been applied to compute the potential energy curves for the chromium--alkaline-earth-metal-atom, CrX (X = Be, Mg, Ca, Sr, Ba), and chromium--ytterbium, CrYb, molecules in the Born-Oppenheimer approximation for the $X^7\Sigma^+$ high-spin electronic ground state. The spin restricted open-shell coupled cluster method restricted to single, double, and noniterative triple excitations, RCCSD(T), was employed and the scalar relativistic effects within Douglas-Kroll-Hess Hamiltonian or energy-consistent pseudopotentials were included. The permanent electric dipole moments and static electric dipole polarizabilities were computed. The leading long-range coefficients describing the dispersion interaction between atoms at large interatomic distances, $C_6$, are also reported. Molecules under investigation are an example of species possessing both large magnetic and electric dipole moments making them potentially interesting candidates for ultracold many-body physics studies.