On covalence in anhydrous copper (II) sulphate from polarized neutron diffraction
作者： P A Reynolds , B N Figgis
DOI: 10.1088/0953-8984/3/13/001
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摘要: Existing polarized neutron diffraction data on anhydrous copper sulphate has been reanalysed. Covalence of about 23(5)% is observed. The spin delocalized predominantly along the shortest Cu-O(3) bond, reaching S atom. This provides a pathway for antiferromagnetic interaction. site configuration in this Jahn-Teller distorted ion, with two bonds much longer than remaining four, dominated by population 3d(x2-y2) orbital, as expected, but significant mixing 3d(z2) orbital also Model DV-Xalpha calculations support these conclusions. A contraction 3d density real space observed, which at least partly due to polarization, an electron-electron correlation effect.
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