Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 129, Issue 3-5, Pages 495-505Publisher
SPRINGER
DOI: 10.1007/s00214-010-0887-3
Keywords
Super-heavy elements; MCDF; Electronic correlation; Relativistic effects
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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 Pyykko on the periodic table for super-heavy elements (PyykkoA, 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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