<i>Ab initio</i> study of parity and time-reversal violation in laser-coolable triatomic molecules
Konstantin Gaul, Robert Berger
Abstract
Electronic structure enhancement factors of simultaneous parity and time-reversal violation ($\mathcal{P},\mathcal{T}$ violation) caused by an electric dipole moment of the electron (eEDM) and scalar-pseudoscalar nucleon-electron current (SPNEC) interactions are reported for various metal monohydroxides, several of which are considered laser-coolable and promising candidates for an eEDM measurement. Electronic structure enhancements are calculated ab initio within zeroth-order regular approximation (ZORA) for CaOH, SrOH, BaOH, RaOH, and YbOH. Scaling behavior with respect to nuclear charge numbers and the ratio of enhancement factors for both discussed sources of $\mathcal{P},\mathcal{T}$ violation are analyzed, which are crucial to obtaining stringent bounds on parameters for new physics from experiments.