Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
All-electron calculations of the contributions of relativistic and correlation effects to the ionization potential of the Ag atom are carried out by the configuration interaction method in a finite function space of the numerical Hartree-Fock orbitals of occupied shells and virtual Sturmian orbitals. It is shown that, with the correlation effects taken into account, 4p and lower-lying electrons can be assigned to the core and the frozen core approximation can be used. Both nonrelativistic and relativistic 11-electron semilocal effective core potentials are generated for the Ag atom. The effective potentials and pseudo-one-electron valence orbitals are represented as linear combinations of Gaussians. To examine the quality of the potentials generated, the energies of transitions to different excited states of the Ag atom are obtained both in all-electron calculations by the Hartree-Fock and Hartree-Fock-Dirac methods and in calculations with the effective potentials. In the nonrelativistic case, comparison is made between various matrix elements evaluated with valence and pseudo-one-electron valence orbitals of the Ag atom.
Язык оригинала | английский |
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Страницы (с-по) | 307-312 |
Число страниц | 6 |
Журнал | Optics and Spectroscopy (English translation of Optika i Spektroskopiya) |
Том | 84 |
Номер выпуска | 3 |
Состояние | Опубликовано - 1998 |
ID: 11883372