The calculated electronic structure of uranium hexafluoride

We have computed the electronic structure of the free UF 6 molecule in both its ground and excited state configurations. The calculations were performed at several internuclear distances (but maintaining O h symmetry) using the non-relativistic multiple scattering Xα method. The computed equilibrium...

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Bibliographic Details
Published in:Chemical physics letters 1976-01, Vol.38 (1), p.185-187
Main Authors: Boring, Michael, Moskowitz, J.W.
Format: Article
Language:English
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Summary:We have computed the electronic structure of the free UF 6 molecule in both its ground and excited state configurations. The calculations were performed at several internuclear distances (but maintaining O h symmetry) using the non-relativistic multiple scattering Xα method. The computed equilibrium distance (≈2.00 Å) and ionization energy (≈13.0 eV) are in good agreement with experimental data. The computed charge transfer excitations correlate favorably with the UV absorption spectrum of UF 6.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(76)80286-2