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An SCF study of spin density in the CrF 3- 6 ion

Chandler, G.S. and Phillips, R. (1987) An SCF study of spin density in the CrF 3- 6 ion. Journal of the Chemical Society, Faraday Transactions, 83 (6). pp. 805-818.

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SCF calculations on the free CrF3–6 ion are reported and the spin density distribution compared with the results of polarised neutron scattering experiments. The spin density is analysed in molecular-orbital terms. A set of thermally averaged structure factors is calculated directly from the molecular wavefunction and compared with a set of experimental structure factors.

Item Type: Journal Article
Publisher: Royal Society of Chemistry
Copyright: 1987 RSC
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