Ground and excited state properties of the polar and paramagnetic RbSr molecule: a comparative study

Abstract

This paper deals with the electronic structure of RbSr, a molecule possessing both a permanent magnetic and electric dipole moment in its own frame allowing its manipulation with external fields. Two complementary ab-initio approaches are used for the ground and lowest excited states: first, an approach relying on optimized effective core potentials with core polarization potentials based on a full configuration interaction involving three valence electrons, and second, an approach using a small-size effective core potential with 19 correlated electrons in the framework of coupled-cluster theory. We have found excellent agreement between these two approaches for the ground state properties including the permanent dipole moment. We have focused on studies of excited states correlated to the two lowest asymptotes Rb(5p)+Sr(5s) and Rb(5s)+Sr(5s5p) relevant for ongoing experiments on quantum degenerate gases. We present also the Hund c) case potential curves obtained using atomic spin-orbit constants. These potential curves are an excellent starting point for experimental studies of molecular structure of RbSr using high-resolution spectroscopy.

12 pages, 8 figures

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• Formation of molecular ions by radiative association of cold trapped atoms and ions
• Benchmarking the accuracy of seniority-zero wavefunction methods for non-covalent interactions
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• Diatomic molecules of alkali-metal and alkaline-earth-metal atoms: interaction potentials, dipole moments, and polarizabilities
• Hyperfine structure of 2Sigma molecules containing alkaline-earth atoms
• Laser control of ultracold molecule formation: The case of RbSr
• Ultracold rare-earth magnetic atoms with an electric dipole moment
• Optical Feshbach resonances and ground state molecule production in the RbHg system
• Proposal for the formation of ultracold deeply-bound RbSr dipolar molecules by all-optical methods
• Laser-Assisted Self-Induced Feshbach resonance for ultracold polar molecule formation
• Experimental and theoretical study of the B(2)${}^2{\Sigma }^{+}\to$ X(1)${}^2{\Sigma }^{+}$ system in the KSr molecule
• Magnetic Feshbach resonances between atoms in ${}^2$S and ${}^3$P${}_0$ states: mechanisms and dependence on atomic properties
• Optically trapped Feshbach molecules of fermionic ${}^{161}$Dy and ${}^{40}$K: Role of light-induced and collisional losses
• Confinement-induced resonances for the creation of quasi-one-dimensional ultra cold gases of alkali--alkaline-earth dimers
• Ab initio study of the reactivity of ultracold RbSr$+$RbSr collisions