| Автор | Markus Reiher |
| Автор | Carsten Kind |
| Дата выпуска | 2001-08-14 |
| dc.description | We systematically study the effect of the inclusion of the frequency-independent Breit interaction - treated perturbatively as well as variationally - on Dirac-Fock total energies and ⟨r<sup>k</sup>⟩ expectation values for He- and Be-like ions using an algorithm recently described by Reiher and Hinze. Fully numerical, highly accurate solution methods are employed throughout for solving the Dirac-Fock-Coulomb-Breit (DFCB) equations. These methods allow us to investigate the change of the wavefunction upon inclusion of the Breit interaction in the self-consistent field procedure of an atomic structure program. The dependence of expectation values on different finite-nucleus model (FNM) potentials for the electron-nucleus attraction is also studied. It is shown that, in general, the choice of the FNM for the electron-nucleus potential hardly affects the difference between Dirac-Fock-Coulomb (DFC) and DFCB expectation values. In the case of pointlike nuclei one should treat the Breit interaction variationally instead of perturbatively. For energy eigenvalues, we find that the difference between the Breit interaction treated self-consistently or perturbatively is negligibly small - even for highly charged ions - if an extended nucleus model is used. The data given may serve as a reference for more approximate treatments involving, for example, basis-set approaches with limited basis-set size. In this extensive study of the SCF effect on the Breit interaction, highly accurate, variationally obtained DFCB total energies and ⟨r<sup>k</sup>⟩ expectation values are given for different models of the electron-nucleus interaction. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Self-consistent treatment of the frequency-independent Breit interaction in Dirac-Fock calculations of atomic structures. II. He- and Be-like ions |
| Тип | paper |
| DOI | 10.1088/0953-4075/34/15/317 |
| Electronic ISSN | 1361-6455 |
| Print ISSN | 0953-4075 |
| Журнал | Journal of Physics B: Atomic, Molecular and Optical Physics |
| Том | 34 |
| Первая страница | 3133 |
| Последняя страница | 3156 |
| Аффилиация | Markus Reiher; Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstraße 3, D-91058 Erlangen, Germany |
| Аффилиация | Carsten Kind; Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstraße 3, D-91058 Erlangen, Germany |
| Выпуск | 15 |
