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Relativistic effects for the superheavy reaction Og + 2Ts2 → OgTs4 (Td or D4h): dramatic relativistic effects for atomization energy of superheavy Oganesson tetratennesside OgTs4 and prediction of the existence of tetrahedral OgTs4

Theoretical Chemistry Accounts volume 140, Article number: 75 (2021) Cite this article

Abstract

Our all-electron fully relativistic Dirac–Fock (DF) and nonrelativistic (NR) Hartree–Fock SCF molecular calculations for the superheavy tetrahedral (Td) oganesson tetratennesside OgTs4 predict atomization energies (Ae) of 7.45 and −11.21 eV, respectively. Our DF and NR calculations, however for the square planar (D4h) OgTs4 predict atomization energies (Ae) of 6.34 and −8.56 eV, respectively. There are dramatic relativistic effects for the atomization energies of Td and D4h OgTs4 of ~ 18.65 eV and ~ 14.90 eV, respectively. Whereas our DF calculations predict the Td OgTs4 to be more stable than the D4h OgTs4 by ~ 1.10 eV, our NR calculations predict the D4h OgTs4 to be more stable than the Td OgTs4 by ~ 2.65 eV. Our NR calculations predict both the Td and D4h OgTs4 to be unbound by 11.21 and 8.56 eV, respectively. However, our relativistic DF calculations predict both the Td and D4h OgTs4 to be bound by 7.45 and 6.34 eV, respectively, and so the relativistic treatment is mandatory for bonding and binding in the pentatomic superheavy system with 586 electrons involving the two heaviest SHE Ts and Og.

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Fig. 1

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Acknowledgements

This research is supported in part by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics under Award No. DE-FG06-97ER 410266. This research used in part resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S.Department of Energy under Contract No.DE-AC03-76SF00098. We gratefully acknowledge the superb NERSC facility which is a sine qua non for our gargantuan calculations. Part of our extensive calculations was carried out using the Westgrid computing resources at Simon Fraser University, Burnaby, BC, Canada which are gratefully acknowledged. Our sincerest thanks to the anonymous reviewers for their very useful and helpful comments, especially the Reviewer who has kindly suggested to include Fig. 1 for OgTs4. We are most grateful to the Editors for their help and advice. We express our sincerest thanks especially to Prof. Tanmoy Chakrabarty, the Special Guest Editor for this issue, for his useful advice, helpful guidance, and above all for handling our numerous inquiries in a very congenial and friendly manner.

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Authors and Affiliations

  1. Department of Chemistry, Simon Fraser University, 8888 University Dr, Burnaby, BC, V5A 1S6, Canada

    Gulzari L. Malli

  2. IT Services, Research Computing, Simon Fraser University, 8888 University Dr, Burnaby, BC, V5A 1S6, Canada

    Martin Siegert

  3. Universidade Federal de São João del-Rei, UFSJ, 35.501-296, Bairro Chanadour Divinópolis, MG, Brazil

    Luiz Guilherme M. de Macedo

  4. Department of Chemistry, Oregon State University, Corvallis, OR, 97331-4003, USA

    Walter Loveland

Authors
  1. Gulzari L. Malli
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  2. Martin Siegert
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  3. Luiz Guilherme M. de Macedo
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  4. Walter Loveland
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Correspondence to Gulzari L. Malli.

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Malli, G.L., Siegert, M., de Macedo, L.G.M. et al. Relativistic effects for the superheavy reaction Og + 2Ts2 → OgTs4 (Td or D4h): dramatic relativistic effects for atomization energy of superheavy Oganesson tetratennesside OgTs4 and prediction of the existence of tetrahedral OgTs4. Theor Chem Acc 140, 75 (2021). https://doi.org/10.1007/s00214-021-02777-2

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  • DOI: https://doi.org/10.1007/s00214-021-02777-2

Keywords

  • Superheavy elements
  • Oganesson (Z = 118)
  • Tennessine (Z = 117)
  • All-electron Dirac-Fock calculations
  • Compounds of Og and Ts
  • Dramatic relativistic effects for systems of superheavy elements
  • Prediction of the existence of tetrahedral Superheavy OgTs4