An SCF study of spin density in the CoCl 2- 4 ion

G.S. Chandler; R. Phillips

doi:10.1039/F29868200573

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An SCF study of spin density in the CoCl 2- 4 ion

Journal article

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An SCF study of spin density in the CoCl 2- 4 ion

G.S. Chandler and R. Phillips

Journal of the Chemical Society. Faraday Transactions 2, Vol.82(4), pp.573-592

1986

DOI: https://doi.org/10.1039/F29868200573

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Abstract

SCF calculations on the free CoCl2 134 ion are reported, some of the results of which have already been discussed in the literature in connection with polarised neutron scattering experiments. The effect of basis sets is studied in some detail. Spin densities and deformation charge densities are also given. A set of thermally averaged structure factors is calculated directly from the molecular wavefunction and compared with a set of experimental structure factors.

Details

Title: An SCF study of spin density in the CoCl 2- 4 ion
Authors/Creators: G.S. Chandler (Author/Creator)
R. Phillips (Author/Creator)
Publication Details: Journal of the Chemical Society. Faraday Transactions 2, Vol.82(4), pp.573-592
Publisher: Royal Society of Chemistry
Identifiers: 991005540100607891
Murdoch Affiliation: Murdoch University
Language: English
Resource Type: Journal article

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