Journal of Applied Spectroscopy

, Volume 77, Issue 4, pp 510–515 | Cite as

Calculation of vibrational spectra for dioxouranium monochloride monomer and dimers

  • D. S. Umreiko
  • M. B. Shundalau
  • A. P. Zazhogin
  • A. I. Komyak

Structural models were built and spectral characteristics were calculated based on ab initio calculations for the monomer and dimers of dioxouranium monochoride UO2Cl. The calculations were carried out in the effective core potential LANL2DZ approximation for the uranium atom and all-electron basis sets using DFT methods for oxygen and chlorine atoms (B3LYP/cc-pVDZ). The monomer UO2Cl was found to possess an equilibrium planar (close to T-shaped) configuration with C2v symmetry. The obtained spectral characteristics were analyzed and compared with experimental data. The adequacy of the proposed models and the qualitative agreement between calculation and experiment were demonstrated.


ab initio calculations effective core potential IR spectrum dioxouranium monochloride 


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Copyright information

© Springer Science+Business Media, Inc. 2010

Authors and Affiliations

  • D. S. Umreiko
    • 1
  • M. B. Shundalau
    • 2
  • A. P. Zazhogin
    • 2
  • A. I. Komyak
    • 2
  1. 1.A. N. Sevchenko Institute of Applied Physical ProblemsBelarusian State UniversityMinskBelarus
  2. 2.Belarusian State UniversityMinskBelarus

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