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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]
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Database: Engineering Source
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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]
ISSN:09743626
DOI:10.1007/s12039-025-02417-3