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 Title: Analytic Relativistic Coupled-cluster Calculations Of Time-reversal Violating Parameters Author(s): Cheng, Lan Contributor(s): Zheng, Xuechen; Zhang, Chaoqun Subject(s): Mini-symposium: Precision Spectroscopy for Fundamental Physics Abstract: We report an analytic scheme for relativistic exact two-component coupled-cluster singles and doubles with a noniterative triples [X2C-CCSD(T)] calculations of electric effective field, $\varepsilon_{\text{eff}}$, a time-reversal symmetry-violating parameter that plays a key role in the interpretation of experimental precision measurement of paramagnetic atoms and molecules for electron electric dipole moment (eEDM) search. Benchmark X2C-CCSD(T) calculations for the $\varepsilon_{\text{eff}}$ values of twenty-one heavy-metal containing small molecules demonstrate the efficacy and accuracy of the present scheme. The computational results show that metal methoxides including BaOCH$_3$, YbOCH$_3$, and RaOCH$_3$ possess large $\varepsilon_{\text{eff}}$ values similar to those of the corresponding fluorides and hydroxides, supporting the recent proposal of using nearly degenerate rotational states of these symmetric-top molecules to enhance the sensitivity of eEDM measurement. The present analytic scheme enables fast and reliable initial screening of candidate molecules for the eEDM search. Issue Date: 2021-06-24 Publisher: International Symposium on Molecular Spectroscopy Genre: Conference Paper / Presentation Type: Text Language: English URI: http://hdl.handle.net/2142/111324 Date Available in IDEALS: 2021-09-24
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