Analytic Relativistic Coupled-cluster Calculations Of Time-reversal Violating Parameters

Cheng, Lan

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https://hdl.handle.net/2142/111324 Copy

Description

Title

Analytic Relativistic Coupled-cluster Calculations Of Time-reversal Violating Parameters

Author(s)

Cheng, Lan

Contributor(s)

• Zheng, Xuechen
• Zhang, Chaoqun

Issue Date

2021-06-24

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111324

DOI

10.15278/isms.2021.RI05

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