TY - JOUR
T1 - Systematic study and uncertainty evaluation of P, T-odd molecular enhancement factors in BaF
AU - Haase, P. A.B.
AU - Doeglas, Diewertje J.
AU - Boeschoten, Alexander
AU - Eliav, Ephraim
AU - Iliaš, Miroslav
AU - Aggarwal, Parul
AU - Bethlem, H. L.
AU - Borschevsky, Anastasia
AU - Esajas, Kevin
AU - Hao, Yongliang
AU - Hoekstra, Steven
AU - Marshall, Virginia R.
AU - Meijknecht, Thomas B.
AU - Mooij, Maarten C.
AU - Steinebach, Kees
AU - Timmermans, Rob G.E.
AU - Touwen, Anno P.
AU - Ubachs, Wim
AU - Willmann, Lorenz
AU - Yin, Yanning
N1 - Publisher Copyright:
© 2021 Author(s).
PY - 2021/7/21
Y1 - 2021/7/21
N2 - 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, Wd and Ws, 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 Wd and Ws 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 ±0.12×1024Hzecm for Wd and 8.29 ± 0.12
AB - 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, Wd and Ws, 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 Wd and Ws 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 ±0.12×1024Hzecm for Wd and 8.29 ± 0.12
UR - http://www.scopus.com/inward/record.url?scp=85111035649&partnerID=8YFLogxK
U2 - 10.1063/5.0047344
DO - 10.1063/5.0047344
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C2 - 34293876
AN - SCOPUS:85111035649
SN - 0021-9606
VL - 155
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 3
M1 - 034309
ER -