Theoretical Chemistry Accounts

, Volume 129, Issue 3–5, pp 495–505 | Cite as

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

Regular Article

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.

Keywords

Super-heavy elements MCDF Electronic correlation Relativistic effects 

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Authors and Affiliations

  1. 1.Laboratoire Kastler Brossel, École Normale Supérieure, CNRS, Université Pierre et Marie Curie—UPMCParis CEDEX 05France
  2. 2.Instytut Fizyki imienia Mariana Smoluchowskiego, Uniwersytet JagiellońskiKrakówPoland
  3. 3.Nature, Environment, Society Malmö UniversityMalmöSweden

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