The ground state of the polar alkali-Strontium molecules: potential energy curve and permanent dipole moment

TL;DR

This paper models the electronic structure of alkali-Strontium diatomic molecules to determine their potential energy curves and permanent dipole moments, aiding the development of ultracold polar molecule samples.

Contribution

It introduces a quantum chemistry approach using Effective Core Potentials and Full Configuration Interaction to analyze alkali-Strontium molecules.

Findings

Significant permanent dipole moments found in all studied molecules.

Potential energy curves characterized as functions of internuclear distance.

Molecules exhibit smaller dipole moments than alkali-Rb molecules.

Abstract

In this study, we investigate the structure of the polar alkali-Strontium diatomic molecules as possible candidates for the realization of samples of new species of ultracold polar molecules. Using a quantum chemistry approach based on Effective Core Potentials and Core Polarization Potentials, we model these systems as effective three valence electron systems, allowing for calculation of electronic properties with Full Configuration Interaction. The potential curve and the permanent dipole moment of the $^2\Sigma^+$ ground state are determined as functions of the internuclear distances for LiSr, NaSr, KSr, RbSr, and CsSr molecules. These molecules are found to exhibit a significant permanent dipole moment, though smaller than those of the alkali-Rb molecules.