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Dramatic relativistic and magnetic Breit effects for the superheavy reaction Og + 3Ts2 → OgTs6: prediction of atomization energy and the existence of the superheavy octahedral oganesson hexatennesside OgTs6

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Abstract

Our gargantuan ab initio all-electron fully relativistic Dirac–Fock (DF), nonrelativistic (NR) Hartree–Fock (HF) and Dirac–Fock-Breit-Gaunt (DFBG) molecular SCF calculations for the superheavy octahedral oganesson hexatenniside OgTs6 predict atomization energies (AEs) of 9.49, −5.54 and 9.37 eV, at the optimized Og-Ts bond distances of 3.35, 3.44 and 3.36 Å, respectively. There are dramatic effects of relativity for the atomization energy for OgTs6 (with seven superheavy atoms and 820 electrons) of ~15.0 eV at both the DF and DFBG levels of theory. Our calculated energies of reaction for the superheavy reaction Og + 3Ts2 → OgTs6 at the NR, DF and DFBG levels of the theory are exoergic by 8.81, 6.33 and 6.26 eV, respectively. The contribution to dispersion interactions increases the DFBG reaction energy for Og + 3Ts2 → OgTs6 by 0.94–7.20 eV. The AEs of OgTs6 to form Og + 6Ts are calculated to be −5.54 at the NR level of theory (that is, OgTs6 is unstable relative to the sum of the NR energies of its constituent atoms) and 9.49 and 9.37 eV at the DF and DFBG levels of theory, respectively. Dispersion interactions increase the AE(DFBG) by 1.30–10.67 eV. Ours are the first dispersion interaction corrected calculations for OgTs6 with seven superheavy atoms and 820 electrons. Mulliken population analysis (MPA) as implemented in the DIRAC code for our DF and NR calculations (using the dyall.cv4z basis) yields the charges Og+0.60 and Og+0.96, respectively, on the central Og atom indicating that our relativistic DF calculations predict octahedral OgTs6 to be less ionic compared to our NR HF calculations. However, due caution must be used to interpret the results of MPA, which are highly basis set dependent.

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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 has 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 suggested including the dispersion interaction corrections for OgTs6. GAD is grateful to Professor Erin R. Johnson for helpful discussions. We are most grateful to the Editors for their help and advice. We express our sincerest thanks 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, B.C, V5A 1S6, Canada

    Gulzari L. Malli

  2. Department of Chemistry, The University of British Columbia, 3187 University Way, Kelowna, B.C, V1V 1V7, Canada

    Gino A. DiLabio

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

    Walter Loveland

  4. Campus Centro-Oeste Dona Lindu–CCO, UFSJ, Universidade Federal de São João del-Rei, UFSJ, Rua Sebastião Gonçalves Coelho, 400, Bairro Chanadour–Divinópolis, São João del-Rei, MG, 35.501-296, Brazil

    Luiz G. M. de Macedo

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

    Martin Siegert

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  1. Gulzari L. Malli
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Correspondence to Gulzari L. Malli.

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Malli, G.L., DiLabio, G.A., Loveland, W. et al. Dramatic relativistic and magnetic Breit effects for the superheavy reaction Og + 3Ts2 → OgTs6: prediction of atomization energy and the existence of the superheavy octahedral oganesson hexatennesside OgTs6. Theor Chem Acc 140, 137 (2021). https://doi.org/10.1007/s00214-021-02832-y

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