On covalence in anhydrous copper (II) sulphate from polarized neutron diffraction
| Autor: | B N Figgis, P A Reynolds |
|---|---|
| Rok vydání: | 1991 |
| Předmět: |
education.field_of_study
Spin polarization Magnetic structure Chemistry Neutron diffraction Population chemistry.chemical_element Condensed Matter Physics Copper Crystallography Delocalized electron Nuclear magnetic resonance Atom Antiferromagnetism Condensed Matter::Strongly Correlated Electrons General Materials Science education |
| Zdroj: | Journal of Physics: Condensed Matter. 3:1977-1983 |
| ISSN: | 1361-648X 0953-8984 |
| DOI: | 10.1088/0953-8984/3/13/001 |
| Popis: | 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(x2-y2) orbital, as expected, but a significant mixing with the 3d(z2) orbital is also observed. Model DV-Xalpha 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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