Nuclear parity- and time-reversal-symmetry violation in the 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mmultiscripts><mml:mi>HgH</mml:mi><mml:mprescripts /><mml:none /><mml:mn>201</mml:mn></mml:mmultiscripts></mml:math>
 molecule

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

doi:10.1103/physreva.99.032503

Cited by 12 publications

(10 citation statements)

References 33 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: 90%

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: 90%

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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“…Usually, in the calculation of molecular properties, higher energy virtual spinors are found to be important to capture the proper correlation of inner-core electrons [38,39]. As mentioned earlier, we have considered the correlation of all electrons in our calculations of the PDMs of molecules.…”

Section: Contribution Of Virtual Spinors and Core Correlationmentioning

confidence: 99%

Molecular frame dipole moment of diatomic molecules within relativistic coupled‐cluster framework: A comparative study of expectation value versus energy derivative approach

Haldar

Talukdar

Nayak

et al. 2021

Int J of Quantum Chemistry

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The ground state molecular frame dipole moments of alkaline earth metal monofluorides and Group ІІB-monohydrides have been computed using two analytic methods, namely the Z-vector technique and the linear expectation value method within the four-component relativistic coupled cluster singles and doubles framework. We have compared our results with the experimentally measured permanent dipole moments wherever available. It is found that the Z-vector method, which is an energy-derivative approach predicts the molecular permanent dipole moment more accurately than the linear expectation value approach in DZ and TZ quality basis set.Further, our study shows that the high-energy virtual spinors seem to have almost no influence on the permanent dipole moment whereas the core electron correlation slightly affects this molecular property.

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“…Usually, in the calculation of molecular properties, higher energy virtual spinors are found to be important to obtain the proper picture of the correlation of inner-core electrons 38,39 . As mentioned earlier, we have considered the correlation of all electrons in our calculations of the PDMs of molecules.…”

Section: Ivc Contribution Of Virtual Spinors and Core Correlationmentioning

confidence: 99%

“…The energy derivative approach within the relativistic coupled cluster framework were also developed to compute various molecular properties. For example, Pal and co-workers [28][29][30]38,39 implemented Z-vector method within RCCSD framework to predict molecular properties such as permanent dipole moments, hyperfine structure constants, and P,T-odd interaction constants. Due to the non-variational character of CC theory, it does not hold the Hellmann-Feynman theorem and thus there is always a numerical difference in the property-values obtained from the expectation-value method and the energy derivative approach, at several levels of truncated CC.…”

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confidence: 99%

Molecular Frame Dipole Moment of Diatomic Molecules within Relativistic Coupled-Cluster Framework: A Comparative Study of Expectation Value vs. Energy Derivative Approach

Haldar¹,

Talukdar²,

Nayak³

et al. 2020

Preprint

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The ground state molecular frame permanent dipole moment of alkaline earth metal monofluorides and the group-IIB monohydrides have been calculated using two analytic methods: Z-vector method and the linear expectation value method. Results obtained from this methods have been compared with the experimental values and different contributing terms to the total permanent dipole moment have been discussed thoroughly.<br>

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Nuclear parity- and time-reversal-symmetry violation in the HgH201 molecule

Cited by 12 publications

References 33 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

Molecular frame dipole moment of diatomic molecules within relativistic coupled‐cluster framework: A comparative study of expectation value versus energy derivative approach

Molecular Frame Dipole Moment of Diatomic Molecules within Relativistic Coupled-Cluster Framework: A Comparative Study of Expectation Value vs. Energy Derivative Approach

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