Molecular anions of uranium fluorides and oxides: First principle based relativistic calculations
- First Online:
- 70 Downloads
Structures and energetics of the molecular anions UF6−, UF5/−, UF4/−, UO3/t-, and UO2/t- were calculated using the density functional theory within the framework of the precision two-component relativistic pseudopotential model. Differences in the structures of the ions and the corresponding neutral molecules were analyzed, and the adiabatic electron affinities of these molecules were estimated.
Keywordsmolecular anions uranium fluorides and oxides electron affinity relativistic pseudopotentials density functional theory
Unable to display preview. Download preview PDF.
- 3.Hildenbrand, D.L., Gurvich, L.V., and Yungman, V.S., The Chemical Thermodynamics of Actinide Elements and Compounds, part 13: The Gaseous Actinide Ions, Vienna: IAEA, 1985.Google Scholar
- 6.Mosyagin, N.S., Zaitsevskii, A., and Titov, A.V., Int. Rev. At. Mol. Phys., 2010, vol. 1, pp. 63–72.Google Scholar
- 13.Handbook on the Physics and Chemistry of the Actinides, Freeman, A.J. and Keller, C., Eds., New York: Elsevier, 1986.Google Scholar
- 18.Pyatenko, A.T., Gusarov, A.V., and Gorokhov, L.N., Zh. Fiz. Khim., 1984, vol. 58, pp. 1–8.Google Scholar