DOI

Transition energy calculations for low-lying states of Pb and Pb2+ by the four-component versions of the Fock-space RCC-SD and PT2/CI methods are reported. Contributions of valence and core electron correlation are studied in all-electron calculations with the Dirac-Coulomb Hamiltonian. The accuracy of our generalized RECP and the RECP of Christiansen and co-workers is tested. The consideration of only one- and two-body amplitudes for valence electrons in the RCC method for Pb is shown not to be sufficient to reproduce valence excitations within 100-300 cm-1. Correcting RCC-SD results by estimated contributions of triple and quadruple excitations yields an accuracy of about 200 cm-1.

Язык оригиналаанглийский
Страницы (с-по)5139-5149
Число страниц11
ЖурналJournal of Physics B: Atomic, Molecular and Optical Physics
Том33
Номер выпуска22
DOI
СостояниеОпубликовано - 28 ноя 2000
Опубликовано для внешнего пользованияДа

    Предметные области Scopus

  • Атомная и молекулярная физика и оптика
  • Физика конденсатов

ID: 11882908