Relativistic coupled-cluster study of RaF as a candidate for parity and time reversal violating interaction

TL;DR

This study uses relativistic coupled-cluster methods to evaluate RaF's suitability for detecting parity and time-reversal violations, finding it has high effective electric field and interaction constants relevant for eEDM experiments.

Contribution

It applies both Z-vector and expectation value methods within relativistic coupled-cluster theory to accurately compute properties of RaF, highlighting the superiority of the Z-vector approach.

Findings

RaF exhibits a high effective electric field of 52.5 GV/cm.

RaF has a scalar-pseudoscalar interaction constant of 141.2 kHz.

Z-vector method provides more accurate results than expectation value approach.

Abstract

We have employed both Z-vector method and the expectation value approach in the relativistic coupled-cluster framework to calculate the scalar-pseudoscalar (S-PS) P, T -odd interaction constant (W_s) and the effective electric field (Eeff) experienced by the unpaired electron in the ground electronic state of RaF. Further, the magnetic hyperfine structure constants of ^{223}Ra in RaF and ^{223}Ra+ are also calculated and compared with the experimental values wherever available to judge the extent of accuracy obtained in the employed methods. The outcome of our study reveals that the Z-vector method is superior than the expectation value approach in terms of accuracy obtained for the calculation of ground state property. The Z-vector calculation shows that RaF has a high E_eff (52.5 GV/cm) and W_s (141.2 kHz) which makes it a potential candidate for the eEDM experiment.