Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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 оригинала | английский |
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Страницы (с-по) | 5139-5149 |
Число страниц | 11 |
Журнал | Journal of Physics B: Atomic, Molecular and Optical Physics |
Том | 33 |
Номер выпуска | 22 |
DOI | |
Состояние | Опубликовано - 28 ноя 2000 |
Опубликовано для внешнего пользования | Да |
ID: 11882908