Accuracy of RCC-SD and PT2/CI methods in all-electron and RECP calculations on Pb and Pb<sup>2+</sup>
T A Isaev; N S Mosyagin; M G Kozlov; A V Titov; E Eliav; U Kaldor
Журнал:
Journal of Physics B: Atomic, Molecular and Optical Physics
Дата:
2000-11-28
Аннотация:
Transition energy calculations for low-lying states of Pb and Pb<sup>2+</sup> 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<sup>-1</sup>. Correcting RCC-SD results by estimated contributions of triple and quadruple excitations yields an accuracy of about 200 cm<sup>-1</sup>.
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