Are MCDF calculations 101 % correct in the superheavy elements range?

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Are MCDF calculations 101 % correct in the superheavy elements range?

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Publication Article, peer reviewed scientific
Title Are MCDF calculations 101 % correct in the superheavy elements range?
Author(s) Indelicato, Paul ; Bieron, Jacek ; Jönsson, Per
Date 2011
English abstract
We explore QED and many-body effects in super-heavy elements up to Z = 173 using the multicon- figuration 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 (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.
DOI http://dx.doi.org/10.1007/s00214-010-0887-3 (link to publisher's fulltext)
Publisher Springer
Host/Issue Theoretical Chemistry Accounts: Theory, Computation, and Modeling;3-5
Volume 129
ISSN 1432-881X
Pages 495-505
Language eng (iso)
Subject(s) Super-heavy elements
MCDF
Electronic correlation
Relativistic effects
Sciences
Research Subject Categories::NATURAL SCIENCES
Handle http://hdl.handle.net/2043/12984 (link to this page)

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