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.
G. S. Chandler and R. A. Phillips, J. Chem. Soc., Faraday Trans. 2, 1987, 83, 805 DOI: 10.1039/F29878300805
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