| Автор | R J Boyd |
| Автор | C Sarasola |
| Автор | J M Ugalde |
| Дата выпуска | 1988-07-28 |
| dc.description | The spherically averaged intracule density I(r) is calculated with minimal and split-valence basis sets in the ground state of the hydrogen molecule. Restricted Hartree-Fock calculations indicate a high probability of interelectronic distances (r) of the order of 1 au as the internuclear separation (R) goes to infinity due to the incorrect dissociation of H<sub>2</sub>. The inadequacy of the restricted Hartree-Fock I(r) at large R is further illustrated by calculating (1/r) as a function of R. Configuration interaction calculations are shown to yield the correct qualitative form for I(r) at large R and when combined with the Hartree-Fock results yield the approximate Coulomb hole in H<sub>2</sub> as a function of internuclear separation. Explicit formulae for the evaluation of I(r) and its moments with s-type Gaussian basis functions are included. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Intracule densities and electron correlation in the hydrogen molecule |
| Тип | paper |
| DOI | 10.1088/0953-4075/21/14/008 |
| Electronic ISSN | 1361-6455 |
| Print ISSN | 0953-4075 |
| Журнал | Journal of Physics B: Atomic, Molecular and Optical Physics |
| Том | 21 |
| Первая страница | 2555 |
| Последняя страница | 2561 |
| Аффилиация | R J Boyd; Kimika Fakultatea, Euskal Herriko Unibertsitatea, Euskadi, Spain |
| Аффилиация | C Sarasola; Kimika Fakultatea, Euskal Herriko Unibertsitatea, Euskadi, Spain |
| Аффилиация | J M Ugalde; Kimika Fakultatea, Euskal Herriko Unibertsitatea, Euskadi, Spain |
| Выпуск | 14 |
