Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 121, Issue 16, Pages 7743-7747Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1799891
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Our ab initio all-electron Dirac-Fock and the corresponding nonrelativistic limit calculations performed at four U-F bond distances yield for octahedral UF6- the optimized U-F bond distance of 2.091 and 2.088 Angstrom, respectively. We have also performed Dirac scattered wave calculations at the optimized U-F bond distances using the first-order pertubational procedure to obtain the Zeeman and hyperfine magnetic tensors for the octahedral anion UF6-. The calculated isotropic Zeeman tensor of Deltag=-2.87 is in fairly good agreement with the value of Deltag=-2.78+/-0.10 obtained in electron spin resonance experiments on the H3O+UF6- adduct and the unpaired electron-spin spends similar to2.5% of its time on the fluorine 2p(3/2) spinors. The calculated relativistic transition energies of the near-IR and visible absorption bands are also in good agreement with the experimental results. The octahedral uranium hexafluoride anion has a simple crystal field f(1) configuration; however, relativistic four-component wave functions are necessary to interpret correctly the available magnetic data, while a relativistic treatment taking into account double group symmetrized basis functions should suffice for the interpretation of the optical data. (C) 2004 American Institute of Physics.
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