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

Romain Guérout (1) , Mireille Aymar (2) , Olivier Dulieu (2)

1 LKB (Jussieu) - Laboratoire Kastler Brossel
2 LAC - Laboratoire Aimé Cotton

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.

Mots clés: cold molecules; diatomic molecules; alkali; alkaline-earth; potential energy curve; permanent dipole moment; effective core potential

Domaines: Physique Quantique [quant-ph]

Romain Guérout, Mireille Aymar, Olivier Dulieu. The ground state of the polar alkali-Strontium molecules: potential energy curve and permanent dipole moment. 2010. ⟨hal-00499637⟩