Correlation trends in the magnetic hyperfine structure of atoms: A relativistic coupled-cluster case study

Talukdar, Kaushik; Sasmal, Sudip; Nayak, Malaya K.; Vaval, Nayana; Pal, Sourav

doi:10.1103/physreva.98.022507

Cited by 12 publications

(20 citation statements)

References 55 publications

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“…It is worth mentioning that although we correlate all the electrons to compute our most reliable results, they are not completely free from the error associated with core correlation effects since we use dyall.cv4z basis sets, which are designed only to treat core-valence correlation. However, relying on our previous studies [35,51,53] we expect this error to be negligible for BaF as well. Nevertheless, ignoring the mutual cancellations of different possible sources of error and assuming the errors to be independent, we can argue that the uncertainty in our most reliable results for the P, T -odd molecular parameters of BaF is within 8%.…”

Section: Resultsmentioning

confidence: 91%

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Relativistic coupled-cluster study of BaF in search of $\boldsymbol{\mathcal{CP}}$ violation

Talukdar

Nayak

Vaval

et al. 2020

J. Phys. B: At. Mol. Opt. Phys.

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BaF is one of the potential candidates for the experimental search of the electric dipole moment of the electron (eEDM). The NL-eEDM collaboration is building a new experimental set up to measure the eEDM using the BaF molecule [The NL-eEDM collaboration, Eur. Phys. J. D (2018) 72: 197]. To analyze the results of such an experiment, one would require the accurate value of the molecular P, T -odd interaction parameters that cannot be measured from any experiment. In this work, we report the precise value of the P, T -odd interaction parameters of the BaF molecule obtained from the four-component relativistic coupled-cluster calculations. We also calculate the hyperfine structure (HFS) constants of the same molecule to assess the reliability of the reported molecular parameters. The calculated HFS constants show good agreement with the available experimental values. Further, the systematic effects of electron-correlation along with the roles of inner-core electrons and the virtual energy functions in the calculation of the studied properties of BaF are investigated.

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Section: Resultsmentioning

confidence: 91%

“…This inference is consistent with the findings of Refs. [49,50,51]. Furthermore, the correlation of the 30 inner-core (1s-3d) electrons contributes 3.88% to A , 4.35% to the effective electric field and 4.44% to the S-PS interaction parameter when all the virtual spinors are included in the molecular calculation of BaF.…”

Section: Resultsmentioning

confidence: 99%

Relativistic coupled-cluster study of BaF in search of $\boldsymbol{\mathcal{CP}}$ violation

Talukdar

Nayak

Vaval

et al. 2020

J. Phys. B: At. Mol. Opt. Phys.

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“…in the calculations and thus, there could be some error due to the restriction of correlation space. Especially, the inner-core (1s-3d) electrons need very high energy virtual spinors for proper correlation [66][67][68]. To decrease this type of error, we need to consider the higher energy virtual spinors in our calculation which will be too expensive and is beyond the scope of our present study.…”

Section: Resultsmentioning

confidence: 99%

Relativistic coupled-cluster investigation of parity (P) and time-reversal (T ) symmetry violations in HgF

Talukdar

Nayak

Vaval

et al. 2019

The Journal of Chemical Physics

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We employ the Z-vector method in the four-component relativistic coupled-cluster framework to calculate the parity (P) and time-reversal (T ) symmetry violating scalar-pseudoscalar (S-PS) nucleus-electron interaction constant (Ws), the effective electric field (E eff ) experienced by the unpaired electron and the nuclear magnetic quadrupole moment (NMQM)-electron interaction constant (WM) in the open-shell ground electronic state of HgF. The molecular frame dipole moment and the magnetic hyperfine structure (HFS) constant of the molecule are also calculated at the same level of theory. The outcome of our study is that HgF has a high value of E eff (115.9 GV/cm), Ws (266.4 kHz) and WM (3.59 × 10 33 Hz/e.cm 2 ), which shows that it can be a possible candidate for the search of new physics beyond the Standard model. Our results are in good agreement with the available literature values. Furthermore, we investigate the effect of the basis set and that of the virtual energy functions on the computed properties. The role of the high-energy virtual spinors are found to be significant in the calculation of the HFS constant and the P, T -odd interaction coefficients.

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“…As shown for example in ref. 81, a high virtual cut-off is needed in order to capture the correlation contributions to HFS constants associated with the core electrons. In Fig.…”

Section: The Correlation Contributions To the Hfs Constants Are Almos...mentioning

confidence: 99%

Hyperfine Structure Constants on the Relativistic Coupled Cluster Level with Associated Uncertainties

et al. 2020

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Accurate predictions of hyperfine structure (HFS) constants are important in many areas of chemistry and physics, from the determination of nuclear electric and magnetic moments to benchmarking of new theoretical methods. We present a detailed investigation of the performance of the relativistic coupled cluster method for calculating HFS constants withing the finite-field scheme. The two selected test systems are 133 Cs and 137 BaF. Special attention has been paid to construct a theoretical uncertainty estimate based on investigations on basis set, electron correlation and relativistic effects. The largest contribution to the uncertainty estimate comes from higher order correlation contributions. Our conservative uncertainty estimate for the calculated HFS constants is ∼ 5.5%, while the actual deviation of our results from experimental values was < 1% in all cases.

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Correlation trends in the magnetic hyperfine structure of atoms: A relativistic coupled-cluster case study

Cited by 12 publications

References 55 publications

Relativistic coupled-cluster study of BaF in search of $\boldsymbol{\mathcal{CP}}$ violation

Relativistic coupled-cluster study of BaF in search of $\boldsymbol{\mathcal{CP}}$ violation

Relativistic coupled-cluster investigation of parity (P) and time-reversal (T ) symmetry violations in HgF

Hyperfine Structure Constants on the Relativistic Coupled Cluster Level with Associated Uncertainties

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