Barium-monofluoride within argon and neon solids: Calculations to support the EDMcubed scheme for measuring the electron electric dipole moment

The EDMcubed collaboration is working towards a measurement of the electric dipole moment of the electron (eEDM) using barium-monofluoride (BaF) embedded in an argon solid. The large numbers of embedded BaF in this measurement scheme [1] gives the potential for a very precise eEDM measurement. In this work, we present precise relativistic electronic structure calculations (all-electron, with an extrapolation to a complete basis set) of the BaF-Ar [2] and BaF-Ne tri-atomic system, for a wide range of BaF-Ar separations and angles. The resulting potentials can be parameterized and used to model a BaF molecule embedded into an Ar [3] or Ne solid to determine the structure of the local environment around the BaF molecule.

[1] A. C. Vutha, M. Horbatsch and E. A. Hessels, Phys. Rev. A 98, 032513 (2018).

[2] G.K. Koyanagi, R.L. Lambo, A. Ragyanszki, R. Fournier, M. Horbatsch and E.A. Hessels, J. Mol. Spect. 391, 111736 (2023).

[3] R. L. Lambo, G. K. Koyanagi, A. Ragyanszki, M. Horbatsch, R. Fournier and E. A. Hessels, arXiv:2212.09232 (2022).