Spin Transfer through Hydrogen Bonding
نویسندگان
چکیده
A polarised-neutron diffraction experiment on [Co(NH3)5(H20)][Cr(CN)6] shows the unexpected features of spin populat ions on the cobalt ((0.5(2) e) and the "ammine" hydrogen (0.8(1) e in total) atoms. A local density approximation DV-Xa calculation on a unit that models the molecular geometry in the crystal returns features that are broadly in agreement with the experiment. The calculation also reproduces the ma jo r features of a charge density experiment on the complex, including the low ( + 1 . 6 e) charges on the ions, in place of the formal ± 3 e.
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