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Quantum Chemical Analysis of Uranium Trioxide Conformers

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Journal of Applied Spectroscopy Aims and scope

The shapes of two hypothetical conformers of uranium trioxide UO3 were analyzed by DFT calculations and the structures of localized molecular orbitals (LMOs). It was shown that differences between the Y- and T-shapes of UO3 were due mainly to the different contributions of the U 6pz- and 6px-orbitals to the corresponding LMOs and to the formation of specifi cally shaped regions of higher electron density in the vicinity of this atom.

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Authors and Affiliations

  1. Belarusian State University, 4 Nezavisimostˈ Ave., 220030, Minsk, Belarus

    M. B. Shundalau

  2. A. N. Sevchenko Institute of Applied Physical Problems, Belarusian State University, Minsk, Belarus

    D. S. Umreiko

Authors
  1. M. B. Shundalau
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  2. D. S. Umreiko
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Correspondence to M. B. Shundalau.

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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 80, No. 6, pp. 817–822, November–December, 2013.

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Shundalau, M.B., Umreiko, D.S. Quantum Chemical Analysis of Uranium Trioxide Conformers. J Appl Spectrosc 80, 807–812 (2014). https://doi.org/10.1007/s10812-014-9848-2

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  • DOI: https://doi.org/10.1007/s10812-014-9848-2

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