Enhanced sensitivity of the electron electric dipole moment from YbOH: The role of theory

The prospect of laser cooling of polyatomic molecules has opened a new avenue in the search for the electric dipole moment of the electron (eEDM). An upper bound on the eEDM would probe new physics arising from beyond the Standard Model of elementary particles. In this work, we report the first theoretical results for the effective electric field experienced by the electron in YbOH, and its molecular electric dipole moment, using a relativistic coupled cluster theory. We compare these two properties of YbOH with YbF, which also has a singly unoccupied orbital on the Yb ion. We also present the results of the effective electric field for different bond angles, which sheds light on the sensitivity that can be expected from an eEDM experiment with YbOH.