| Автор | H M Quiney |
| Автор | I P Grant |
| Автор | S Wilson |
| Дата выпуска | 1985-07-28 |
| dc.description | For pt.II see ibid., vol.17, no.7, p.1201 (1984). The solution of the Dirac equation for hydrogen-like atoms within the algebraic approximation, that is, by using finite basis sets, is considered. The model problem of a hydrogenic atom with nuclear charge Z perturbed by a potential-Z'/r is used to demonstrate the feasibility of including relativistic effects in diagrammatic perturbation theory calculations performed within the algebraic approximation. Both ground- and excited state calculations are reported. Particular attention is paid to the choice of basis sets and the handling of the negative-energy states. It is shown that the 'finite basis set disease' can be avoided in perturbation theory calculations by making an appropriate choice of basis sets. Negative-energy states must be included in the perturbation theory summations. The importance of this work to the development of a relativistic many-body perturbation theory of molecular electronic structure is discussed. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | The Dirac equation in the algebraic approximation. III. Diagrammatic perturbation theory applied to a model problem |
| Тип | paper |
| DOI | 10.1088/0022-3700/18/14/005 |
| Print ISSN | 0022-3700 |
| Журнал | Journal of Physics B: Atomic and Molecular Physics |
| Том | 18 |
| Первая страница | 2805 |
| Последняя страница | 2815 |
| Аффилиация | H M Quiney; Dept. of Theor. Chem., Oxford Univ., UK |
| Аффилиация | I P Grant; Dept. of Theor. Chem., Oxford Univ., UK |
| Аффилиация | S Wilson; Dept. of Theor. Chem., Oxford Univ., UK |
| Выпуск | 14 |
