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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Abstract
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 |
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Publisher: | Royal Society of Chemistry |
Copyright: | 1987 RSC |
URI: | http://researchrepository.murdoch.edu.au/id/eprint/12266 |
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