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Description
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 |
DOI: | 10.15278/isms.2021.RI05 |
Date Available in IDEALS: | 2021-09-24 2022-01-21 |