| Автор | van Lenthe, Joop H. |
| Автор | van Dam, Teus |
| Автор | van Duijneveldt, Frans B. |
| Автор | Kroon-Batenburg, Loes M. J. |
| Дата выпуска | 1984 |
| dc.description | Large-basis CI calculations are performed on the van der Waals complexes Arâ HCl and (H2O)2. It is shown that a reasonable estimate of the CI basis-set superposition error is obtained from a ghost calculation involving the orbitals of the monomer and only the virtual orbitals of the ghost.Both basis-set superposition error corrections and size-consistency corrections are of vital importance to obtain a reliable potential-energy surface.For Arâ HCl the minima of the potential are predicted within 50 µhartree of the experimental surface, viz. â 804 µhartree for the Arâ HCl orientation and â 565 µhartree for the HClâ Ar geometry.The water dimer van der Waals minimum is estimated to be â 4.9 kcal mol<sup>â 1</sup>, which is less deep then experimentally derived minimum of â 5.4 kcal mol<sup>â 1</sup>, but just within the experimental error limit. |
| Формат | application.pdf |
| Издатель | Royal Society of Chemistry |
| Название | Ab initio calculations on weakly bonded systems |
| Тип | research-article |
| DOI | 10.1039/FS9841900125 |
| Print ISSN | 0301-5696 |
| Журнал | Faraday Symposia of the Chemical Society |
| Том | 19 |
| Первая страница | 125 |
| Последняя страница | 135 |
