An SCF study of spin density in the CoCl 2- 4 ion
Chandler, G.S. and Phillips, R. (1986) An SCF study of spin density in the CoCl 2- 4 ion. Journal of the Chemical Society. Faraday Transactions 2, 82 (4). pp. 573-592.
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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.
|Publication Type:||Journal Article|
|Publisher:||Royal Society of Chemistry|
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