Calculations of Time-Reversal Symmetry Violation Sensitivity Parameters Based on Analytic Relativistic Coupled-Cluster Gradient Theory

Abstract

We develop an analytic-gradient based method for relativistic coupled-cluster calculations of effective electric field, ${\mathcal{E}}_{\text{eff}}$, with improved efficiency and robustness over the previous state of the art. The enhanced capability to calculate this time-reversal symmetry violation sensitivity parameter enables efficient screening of candidate molecules for the electron electric dipole moment (eEDM) search. As examples, the |${\mathcal{E}}_{\text{eff}}$| values of metal methoxides including BaOCH${}_3$, YbOCH${}_3$, and RaOCH${}_3$ are shown to be as large as those of the corresponding fluorides and hydroxides, which supports the recent proposal of using these symmetric-top molecules to improve the sensitivity of eEDM measurements. The computational results also show that molecules containing late actinide elements, NoF, NoOH, LrO, and LrOH${}^{+}$, exhibit particularly large |${\mathcal{E}}_{\text{eff}}$| values of around 200 GV/cm.

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