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Intermediate coupling in relativistic atomic calculations: Average of configuration and the nonrelativistic limit
Tupitsyn I. I.1, Saetgaraev A. R.1, Usov D. P.1, Savelyev I. M.1, Malyshev A. V.1,2, Shabaev V. M.1,2
1St. Petersburg State University, St. Petersburg, Russia
2Konstantinov Petersburg Nuclear Physics Institute, National Research Center Kurchatov Institute, Gatchina, Russia

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Results of relativistic Dirac-Fock calculations of atoms using different coupling schemes are presented. Closed-form expressions are given for the atomic energies in the average of configuration approximation employing both the jj- and LS-coupling schemes. Using elements of groups 13 and 14 of the periodic table (the boron and carbon groups, respectively) as examples, it is shown by comparison with calculations in the intermediate coupling scheme that the energy level structure of group 14 atoms is not correctly reproduced in the jj-coupling scheme up to Sn (Z=50), while it is reproduced with good precision for the superheavy element Fl (Z=114). It is demonstrated that the average of configuration in LS-coupling, in contrast to jj-coupling, has the correct nonrelativistic limit. Furthermore, it is shown that the LS-term energies of open-shell atoms obtained by the Dirac-Fock method in the intermediate coupling scheme, when taken in the nonrelativistic limit, may slightly differ from the corresponding term energies computed by the nonrelativistic Hartree-Fock method. This effect is accompanied by a lowering of the symmetry of the one-electron central field wavefunctions. Keywords: Hartree-Fock and Dirac-Fock methods, average of configuration, jj-coupling, LS-coupling.
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