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Spin and charge density in Ni(NH3)4(NO2)2 and the chemical bonding

Chandler, G.S., Figgis, B.N., Phillips, R., Reynolds, P.A. and Mason, R. (1982) Spin and charge density in Ni(NH3)4(NO2)2 and the chemical bonding. Le Journal de Physique Colloques, 43 (C7). pp. 323-328.

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Polarised neutron and X-ray diffraction experiments have been performed on Ni(NH3)4(NO2) 2, to study respectively the spin and charge distributions in the molecule. The results have been compared with an ab-initio M.O. calculation. 27 % of the spin is transferred to the ligand atoms by covalent interactions. A simple ligand field model, with four empirical parameters, agrees qualitatively, but not quantitatively with the combined spin and charge results. The U.H.F. ab-initio calculation results are also in broad agreement with the experiments, but correspond to a good deal less covalency in the bonding. This emphasises the need to consider configuration interaction and/or a long range "crystal field" in describing bonding in crystalline transition metal compounds.

Item Type: Journal Article
Publisher: EDP Sciences
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