DOI

The Generalized Relativistic Effective Core Potential (GRECP) method is described, which allows to simulate Breit interaction and finite nuclear models by an economic way with high accuracy. The corresponding GRECPs for the uranium, plutonium, eka-mercury (E112), eka-thallium (E113) and eka-lead (E114) atoms are generated. The accuracy of these GRECPs and of the RECPs of other groups is estimated in atomic numerical SCF calculations with Coulomb two-electron interactions and point nucleus as compared to the corresponding all-electron Hartree-Fock-Dirac- Breit calculations with the Fermi nuclear charge distribution. Different nuclear models and contributions of the Breit interaction between different shells are studied employing all-electron four-component methods.

Original languageEnglish
Title of host publicationProgress in Theoretical Chemistry and Physics
PublisherSpringer Nature
Pages229-251
Number of pages23
DOIs
StatePublished - 2006

Publication series

NameProgress in Theoretical Chemistry and Physics
Volume15
ISSN (Print)1567-7354
ISSN (Electronic)2215-0129

    Research areas

  • Core Electron, Inner Core, Nuclear Charge, Outer Core, Transition Energy

    Scopus subject areas

  • Chemistry(all)
  • Physics and Astronomy(all)
  • Biochemistry, Genetics and Molecular Biology (miscellaneous)

ID: 95300086