Applicability of the lowest-order two-electron Breit-Pauli relativistic correction in many-electron heavy and super-heavy elements

Junji Seino, Masahiko Hada

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

The applicability of the lowest-order two-electron Breit-Pauli (2e-BP) relativistic correction incorporated with the infinite-order Foldy-Wouthuysen (IOFW) transformation was examined in heavy and super-heavy elements. Comparing with the non-relativistic Coulomb repulsion term, in cases of moderately heavy noble-gas atoms (He to Ar), the 2e-BP correction gave the SCF energies practically equivalent to those obtained with the Dirac-Fock/Coulomb method. The spin-orbit splittings were also corrected reasonably. On the other hand, in heavy noble-gas atoms (Kr to Rn), the 2e-BP correction tended to overshoot energy lowering, and in a super-heavy atom (E118), evidences of collapse of the 2e-BP correction were observed.

Original languageEnglish
Pages (from-to)134-139
Number of pages6
JournalChemical Physics Letters
Volume442
Issue number1-3
DOIs
Publication statusPublished - 2007 Jul 6
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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