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.

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

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