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Our calculations show that the low-energy states arise from 4f8(6s,5dz2)1, 4f8(5dx2-y2)1, and 4f8(5dxy)1 configurations. We compute the hyperfine interaction parameters and the electronic-nuclear spectrum within our multiconfigurational approach. We find that the hyperfine interaction is about one order of magnitude greater than that for Tb(iii)Pc2 SMMs. This stems from the strong Fermi contact interaction between the Tb nuclear spin and the electron spin density at the nucleus that originates from the occupation of the (6s,5d) orbitals.
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