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.
| Original language | English |
|---|---|
| Pages (from-to) | 5139-5149 |
| Number of pages | 11 |
| Journal | Journal of Physics B: Atomic, Molecular and Optical Physics |
| Volume | 33 |
| Issue number | 22 |
| DOIs | |
| State | Published - 28 Nov 2000 |
| Externally published | Yes |
ID: 11882908