Haase Pi A B, Doeglas Diewertje J, Boeschoten Alexander, Eliav Ephraim, Iliaš Miroslav, Aggarwal Parul, Bethlem H L, Borschevsky Anastasia, Esajas Kevin, Hao Yongliang, Hoekstra Steven, Marshall Virginia R, Meijknecht Thomas B, Mooij Maarten C, Steinebach Kees, Timmermans Rob G E, Touwen Anno P, Ubachs Wim, Willmann Lorenz, Yin Yanning
Van Swinderen Institute for Particle Physics and Gravity, University of Groningen, 9747 AG Groningen, The Netherlands.
School of Chemistry, Tel Aviv University, 69978 Tel Aviv, Israel.
J Chem Phys. 2021 Jul 21;155(3):034309. doi: 10.1063/5.0047344.
A measurement of the magnitude of the electric dipole moment of the electron (eEDM) larger than that predicted by the Standard Model (SM) of particle physics is expected to have a huge impact on the search for physics beyond the SM. Polar diatomic molecules containing heavy elements experience enhanced sensitivity to parity (P) and time-reversal (T)-violating phenomena, such as the eEDM and the scalar-pseudoscalar (S-PS) interaction between the nucleons and the electrons, and are thus promising candidates for measurements. The NL-eEDM collaboration is preparing an experiment to measure the eEDM and S-PS interaction in a slow beam of cold BaF molecules [P. Aggarwal et al., Eur. Phys. J. D 72, 197 (2018)]. Accurate knowledge of the electronic structure parameters, W and W, connecting the eEDM and the S-PS interaction to the measurable energy shifts is crucial for the interpretation of these measurements. In this work, we use the finite field relativistic coupled cluster approach to calculate the W and W parameters in the ground state of the BaF molecule. Special attention was paid to providing a reliable theoretical uncertainty estimate based on investigations of the basis set, electron correlation, relativistic effects, and geometry. Our recommended values of the two parameters, including conservative uncertainty estimates, are 3.13 ±0.12×10Hzecm for W and 8.29 ± 0.12 kHz for W.
