On covalence in anhydrous copper (II) sulphate from polarized neutron diffraction
P A Reynolds; B N Figgis; P A Reynolds; Sch. of Chem., Western Australia Univ., Nedlands, WA, Australia; B N Figgis; Sch. of Chem., Western Australia Univ., Nedlands, WA, Australia
Журнал:
Journal of Physics: Condensed Matter
Дата:
1991-04-01
Аннотация:
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.
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