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Are MCDF calculations 101% correct in the super-heavy elements range?

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Abstract

We explore QED and many-body effects in super-heavy elements up to Z = 173 using the multiconfiguration Dirac–Fock method. We study the effect of going beyond the average level approximation on the determination of the ground state of element 140 and compare with the recent work of Pekka Pyykkö on the periodic table for super-heavy elements (Pyykko¨, in Phys Chem Chem Phys, 13:161, 2011). We confirm that QED corrections are of the order of 1% on ionization energies. We show that the atomic number at which the 1s shell dives into the negative energy continuum is 173 and is not affected by the approximation employed to evaluate the electron–electron interaction.

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Acknowledgments

PI acknowledges partial support by the Helmholtz Alliance HA216/EMMI for this research. Laboratoire Kastler Brossel is “Unité Mixte de Recherche n° 8552” of École Normale Supérieure, CNRS and Université Pierre et Marie Curie. PI wishes to thank Jean-Paul Desclaux with whom the mcdfgme 2010 version is being developed, and Valeria Pershina for interesting discussions and for bringing to his attention Refs. [30, 31]. All authors wish to thank Pekka Pyykkö for many years of fruitful collaboration. We should mention that both the subject and the title of the present paper were inspired by an entangled influence of Pekka.

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  1. Laboratoire Kastler Brossel, École Normale Supérieure, CNRS, Université Pierre et Marie Curie—UPMC, Case 74, 4, place Jussieu, 75252, Paris CEDEX 05, France

    Paul Indelicato

  2. Instytut Fizyki imienia Mariana Smoluchowskiego, Uniwersytet Jagielloński, Reymonta 4, 30-059, Kraków, Poland

    Jacek Bieroń

  3. Nature, Environment, Society Malmö University, 205 06, Malmö, Sweden

    Per Jönsson

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  1. Paul Indelicato
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  2. Jacek Bieroń
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  3. Per Jönsson
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Correspondence to Paul Indelicato.

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Dedicated to Professor Pekka Pyykkö on the occasion of his 70th birthday and published as part of the Pyykkö Festschrift Issue.

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Indelicato, P., Bieroń, J. & Jönsson, P. Are MCDF calculations 101% correct in the super-heavy elements range?. Theor Chem Acc 129, 495–505 (2011). https://doi.org/10.1007/s00214-010-0887-3

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