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Spectroscopic properties of SrH from relativistic coupled-cluster calculations.

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Title: Spectroscopic properties of SrH from relativistic coupled-cluster calculations.
Authors: Talukdar, Kaushik1,2 (AUTHOR), Nayak, Malaya K3,4 (AUTHOR), Pal, Sourav5 (AUTHOR) sourav.pal@ashoka.edu.in
Source: Journal of Chemical Sciences. Dec2025, Vol. 137 Issue 4, p1-11. 11p.
Subjects: Hyperfine structure, Laser cooling, Spectrometry, Quantum chemistry, Strontium compounds, Chemical properties, Electron configuration
Abstract: We have presented the calculations of hyperfine structure constants and P , T -odd sensitivity parameters of SrH, in its ground electronic state, 2 Σ 1 / 2 , within the four-component (4-c) relativistic coupled-cluster singles and doubles (CCSD) framework. The calculated properties would be important for studying high-precision spectroscopy with the SrH molecule, which shows promise for laser cooling. Results obtained through two analytic approaches: Z-vector (energy-derivative) technique and expectation-value method within the 4-c CCSD framework are in very good agreement with each other. We further examine the role of electron correlation, relativistic Hamiltonian, and basis set in the precise calculations of the studied molecular properties. Finally, this study reveals that the P , T -odd parameters of SrH are reasonably large, making it a promising candidate molecule for high-precision experiments. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Chemical Sciences is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 188850322
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  Data: Spectroscopic properties of SrH from relativistic coupled-cluster calculations.
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  Data: <searchLink fieldCode="AR" term="%22Talukdar%2C+Kaushik%22">Talukdar, Kaushik</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Nayak%2C+Malaya+K%22">Nayak, Malaya K</searchLink><relatesTo>3,4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Pal%2C+Sourav%22">Pal, Sourav</searchLink><relatesTo>5</relatesTo> (AUTHOR)<i> sourav.pal@ashoka.edu.in</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Chemical+Sciences%22">Journal of Chemical Sciences</searchLink>. Dec2025, Vol. 137 Issue 4, p1-11. 11p.
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  Data: <searchLink fieldCode="DE" term="%22Hyperfine+structure%22">Hyperfine structure</searchLink><br /><searchLink fieldCode="DE" term="%22Laser+cooling%22">Laser cooling</searchLink><br /><searchLink fieldCode="DE" term="%22Spectrometry%22">Spectrometry</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+chemistry%22">Quantum chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Strontium+compounds%22">Strontium compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+properties%22">Chemical properties</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+configuration%22">Electron configuration</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: We have presented the calculations of hyperfine structure constants and P , T -odd sensitivity parameters of SrH, in its ground electronic state, 2 Σ 1 / 2 , within the four-component (4-c) relativistic coupled-cluster singles and doubles (CCSD) framework. The calculated properties would be important for studying high-precision spectroscopy with the SrH molecule, which shows promise for laser cooling. Results obtained through two analytic approaches: Z-vector (energy-derivative) technique and expectation-value method within the 4-c CCSD framework are in very good agreement with each other. We further examine the role of electron correlation, relativistic Hamiltonian, and basis set in the precise calculations of the studied molecular properties. Finally, this study reveals that the P , T -odd parameters of SrH are reasonably large, making it a promising candidate molecule for high-precision experiments. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Chemical Sciences is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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      – Type: doi
        Value: 10.1007/s12039-025-02417-3
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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 11
        StartPage: 1
    Subjects:
      – SubjectFull: Hyperfine structure
        Type: general
      – SubjectFull: Laser cooling
        Type: general
      – SubjectFull: Spectrometry
        Type: general
      – SubjectFull: Quantum chemistry
        Type: general
      – SubjectFull: Strontium compounds
        Type: general
      – SubjectFull: Chemical properties
        Type: general
      – SubjectFull: Electron configuration
        Type: general
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      – TitleFull: Spectroscopic properties of SrH from relativistic coupled-cluster calculations.
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            NameFull: Talukdar, Kaushik
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            NameFull: Nayak, Malaya K
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            NameFull: Pal, Sourav
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            – D: 01
              M: 12
              Text: Dec2025
              Type: published
              Y: 2025
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              Value: 137
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