Calculation of P,T-odd interaction constant of PbF using Z-vector method in the relativistic coupled-cluster framework

Abstract

The effective electric field experienced by the unpaired electron in the ground state of PbF, which is a potential candidate in the search of electron electric dipole moment due to some special characteristics, is calculated using Z-vector method in the coupled cluster single-and double-excitation approximation with four component Dirac spinor. This is an important quantity to set the upper bound limit of the electron electric dipole moment. Further, we have calculated molecular dipole moment and parallel magnetic hyperfine structure constant (A ) of 207 Pb in PbF to test the accuracy of the wave function obtained in the Z-vector method. The outcome of our calculations clearly suggests that the core electrons have significant contribution to the "atom in compound (AIC)" properties.

$\mathcal{P}$, $\mathcal{T}$-odd Faraday rotation in intracavity absorption spectroscopy with molecular beam as a possible way to improve the sensitivity of the search for the time reflection noninvariant effects in nature

“…The theoretical uncertainty of these calculations can be estimated as 5%. The value of E eff for the ground electronic state is in good agreement with previous studies [17,18].…”

“…For extraction of the eEDM values from the experimental data, accurate theoretical calculations are required. These calculations were performed for Tl [8][9][10][11][12], for YbF [13][14][15][16], for PbF [17][18][19], for ThO [20][21][22][23], and for HfF + [24][25][26][27]. In the same experiments it is possible to search for another P, T -odd effect: P, T -odd electron-nucleus interaction [28][29][30].…”

$\mathcal{P}$,$\mathcal{T}$-odd Faraday rotation on atoms and molecules in intra-cavity absorption spectroscopy as an alternative way to search for the $\mathcal{P}$,$\mathcal{T}$-odd effects in nature

“…The theoretical uncertainty of these calculations can be estimated as 5%. The values of E eff for the ground electronic states are in good agreement with previous studies [12][13][14][15][49][50][51].…”

Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework

“…37 , we have shown that the Z-vector method can produce very good wavefunction in the nuclear region of moderately heavy molecules like SrF. Similarly, Z-vector method can also produce an accurate wavefunction in the nuclear region of heavy diatomic molecules [38][39][40] . So, altogether, we can say that the Z-vector is a very reliable method to produce high quality wavefunction in the core region.…”