Hyperfine structure of alkali-metal diatomic molecules

TL;DR

This paper calculates hyperfine coupling constants for all heteronuclear alkali-metal diatomic molecules using density functional theory, aiding in the control of ultracold polar molecules, with results aligning well with existing experimental data.

Contribution

It provides comprehensive theoretical hyperfine constants for all heteronuclear alkali-metal diatomic molecules, expanding the data available for ultracold molecule research.

Findings

Good agreement with experimental hyperfine constants

Complete set of calculations for all heteronuclear alkali-metal diatomic molecules

Supports development of ultracold molecule control methods

Abstract

We present calculations of the hyperfine coupling constants for all the heteronuclear alkali-metal diatomic molecules at the equilibrium geometry of the electronic ground state. These constants are important in developing methods to control ultracold polar molecules. The results are based on electronic structure calculations using density functional theory, and are in good agreement with experiment for the limited set of molecules for which experiments are so far available.