, Volume 55, Issue 4, pp 353–356 | Cite as

Molecular anions of uranium fluorides and oxides: First principle based relativistic calculations

  • A. V. ZaitsevskiiEmail author


Structures and energetics of the molecular anions UF 6 , 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.


molecular anions uranium fluorides and oxides electron affinity relativistic pseudopotentials density functional theory 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    De Jong, W.A. and Nieuwpoort, W.C., Int. J. Quantum Chem., 1996, vol. 58, pp. 203–216.CrossRefGoogle Scholar
  2. 2.
    Arratia-Pérez, R., Hernandez-Acevedo, L., and Malli, G.L., J. Chem. Phys., 2004, vol. 121, pp. 7743–7747.CrossRefGoogle Scholar
  3. 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
  4. 4.
    Rudnyi, E.B., Kaibicheva, E.A., and Sidorov, L.N., Rapid Commun. Mass Spectrom., 1992, vol. 6, no. 5, pp. 356–360.CrossRefGoogle Scholar
  5. 5.
    Hay, P.J., Wadt, W.R., Kahn, L.R., et al., J. Chem. Phys., 1979, vol. 71, no. 4, pp. 1767–1779.CrossRefGoogle Scholar
  6. 6.
    Mosyagin, N.S., Zaitsevskii, A., and Titov, A.V., Int. Rev. At. Mol. Phys., 2010, vol. 1, pp. 63–72.Google Scholar
  7. 7.
    Van Wüllen, C., Z. Phys. Chem., 2010, vol. 224, pp. 413–426.CrossRefGoogle Scholar
  8. 8.
    Zaitsevskii, A.V., van Wüllen, C., and Titov, A.V., Russ. Chem. Rev., 2009, vol. 78, no. 12, pp. 1173–1181.CrossRefGoogle Scholar
  9. 9.
    Schäfer, A., Hüber, C., and Ahlrichs, R., J. Chem. Phys., 1994, vol. 100, pp. 5829–5835.CrossRefGoogle Scholar
  10. 10.
    Adamo, C. and Barone, V., J. Chem. Phys., 1999, vol. 110, pp. 6158–6170.CrossRefGoogle Scholar
  11. 11.
    Stephens, P.J., Devlin, F.J., Chabalowski, C.F., and Frisch, M.J., J. Phys. Chem., 1994, vol. 98, pp. 11 623–11 627.CrossRefGoogle Scholar
  12. 12.
    Averkiev, B.B., Mantina, M., Valero, R., et al., Theor. Chem. Acc., 2011, vol. 129, pp. 657–666.CrossRefGoogle Scholar
  13. 13.
    Handbook on the Physics and Chemistry of the Actinides, Freeman, A.J. and Keller, C., Eds., New York: Elsevier, 1986.Google Scholar
  14. 14.
    Konings, R.J.M., Booji, A.S., Kovach, A., et al., J. Mol. Struct. THEOCHEM, 1996, vol. 378, no. 2, pp. 121–131.CrossRefGoogle Scholar
  15. 15.
    Gabelnick, S.D., Reedy, G.T., and Chasanov, M.G., J. Chem. Phys., 1973, vol. 59, no. 12, pp. 6397–6404.CrossRefGoogle Scholar
  16. 16.
    Zhou, M., Andrews, L., Ismail, N., and Marsden, C., J. Phys. Chem. A, 2000, vol. 104, pp. 5495–5502.CrossRefGoogle Scholar
  17. 17.
    Beauchamp, J.L., J. Chem. Phys., 1976, vol. 64, no. 2, pp. 718–723.CrossRefGoogle Scholar
  18. 18.
    Pyatenko, A.T., Gusarov, A.V., and Gorokhov, L.N., Zh. Fiz. Khim., 1984, vol. 58, pp. 1–8.Google Scholar
  19. 19.
    Borshchevskii, A.Ya., Boltalina, O.V., Sorokin, I.D., and Sidorov, L.N., J. Chem. Thermodyn., 1988, vol. 20, pp. 523–537.CrossRefGoogle Scholar

Copyright information

© Pleiades Publishing, Ltd. 2013

Authors and Affiliations

  1. 1.National Research Centre Kurchatov InstituteMoscowRussia
  2. 2.Petersburg Nuclear Physics InstituteGatchina, Leningrad oblastRussia

Personalised recommendations