| Автор | P A Reynolds |
| Автор | B N Figgis |
| Дата выпуска | 1991-04-01 |
| dc.description | Existing polarized neutron diffraction data on anhydrous copper sulphate has been reanalysed. Covalence of about 23(5)% is observed. The spin is delocalized predominantly along the shortest Cu-O(3) bond, reaching the S atom. This provides a pathway for the antiferromagnetic interaction. The copper site configuration in this Jahn-Teller distorted ion, with two bonds much longer than the remaining four, is dominated by the population in the 3d(x<sup>2</sup>-y<sup>2</sup>) orbital, as expected, but a significant mixing with the 3d(z<sup>2</sup>) orbital is also observed. Model DV-X<sub>alpha </sub> calculations support these conclusions. A contraction of the copper 3d spin density in real space is observed, which is at least partly due to spin polarization, an electron-electron correlation effect. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | On covalence in anhydrous copper (II) sulphate from polarized neutron diffraction |
| Тип | paper |
| DOI | 10.1088/0953-8984/3/13/001 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 3 |
| Первая страница | 1977 |
| Последняя страница | 1983 |
| Аффилиация | P A Reynolds; Sch. of Chem., Western Australia Univ., Nedlands, WA, Australia |
| Аффилиация | B N Figgis; Sch. of Chem., Western Australia Univ., Nedlands, WA, Australia |
| Выпуск | 13 |
