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Permanent electric dipole moment of diatomic molecules using relativistic extended–coupled–cluster method

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Abstract

We employ the four-component relativistic extended–coupled–cluster (ECC) method, a variational coupled–cluster (CC) approach, to compute the permanent electric dipole moment (PDM) of open-shell diatomic molecules (CaH, CaF, SrH and SrF) in their ground electronic state. The ECC results are compared with the PDM values estimated by the experiments as well as other single-reference CC-based approaches (the Z-vector technique, the expectation value method and the finite field approach) within the four-component relativistic framework to test the efficacy of the employed method. Our study reveals that the relativistic ECC method can yield reliable results for the PDMs of the considered molecular systems. We also observe that the computed results of the dipole moment improve upon the augmentation of diffused functions to the basis set.

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Acknowledgements

The authors are grateful to Prof. Sourav Pal (Ashoka University, India) for providing the motivation of the present work and to Dr. Sudip Sasmal (University of Heidelberg, Germany) for his contribution to the implementation of the relativistic extended–coupled–cluster method. The authors also thank Dr. Nayana Vaval (CSIR-NCL, Pune, India) for providing access to necessary computational facilities. K.T. acknowledges the Department of Science and Technology (DST), India, for the DST-INSPIRE Faculty Fellowship Research Grant.

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Authors and Affiliations

  1. Department of Chemical Sciences, Tezpur University, Tezpur, 784028, India

    Haimyapriya Buragohain

  2. Department of Chemistry, Bhattadev University, Bajali, Pathsala, 781325, India

    Kaushik Talukdar

  3. Theoretical Chemistry Section, Bhabha Atomic Research Centre, Trombay, Mumbai, 400085, India

    Malaya K. Nayak

  4. BARC Training School Complex, Homi Bhabha National Institute, Mumbai, 400085, India

    Malaya K. Nayak

Authors
  1. Haimyapriya Buragohain
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  2. Kaushik Talukdar
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  3. Malaya K. Nayak
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Contributions

H.B. and K.T. performed calculations, curated data and wrote the main manuscript text. H.B. prepared the figure, and M.K.N. contributed to the implementation of the methodology. K.T. and M.K.N. conceptualized the work, and all authors reviewed the manuscript.

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Correspondence to Kaushik Talukdar or Malaya K. Nayak.

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Buragohain, H., Talukdar, K. & Nayak, M.K. Permanent electric dipole moment of diatomic molecules using relativistic extended–coupled–cluster method. Theor Chem Acc 143, 43 (2024). https://doi.org/10.1007/s00214-024-03117-w

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