Hyperfine structure of 2Sigma molecules containing alkaline-earth atoms

TL;DR

This paper calculates hyperfine coupling constants for ultracold molecules containing alkaline-earth and Yb atoms using density-functional theory, providing insights into their hyperfine structures relevant for quantum science applications.

Contribution

It presents the first systematic calculation of hyperfine constants for key ultracold molecules with alkaline-earth and Yb atoms, aiding experimental and theoretical research.

Findings

Substantial hyperfine coupling constants found for fermionic isotopes.

Detailed hyperfine level patterns and Zeeman splittings discussed.

Results support experimental efforts in ultracold molecule formation.

Abstract

Ultracold molecules with both electron spin and an electric dipole moment offer new possibilities in quantum science. We use density-functional theory to calculate hyperfine coupling constants for a selection of molecules important in this area, including RbSr, LiYb, RbYb, CaF and SrF. We find substantial hyperfine coupling constants for the fermionic isotopes of the alkaline-earth and Yb atoms. We discuss the hyperfine level patterns and Zeeman splittings expected for these molecules. The results will be important both to experiments aimed at forming ultracold open-shell molecules and to their applications.