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Journal of Spectroscopy and Dynamics 2012, 2: 19
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Research Article
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A DFT modeling of the uranium trioxide vibration spectra characteristics
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Maksim B. Shundalaua, A. P. Zajogina, A. I. Komiaka, A. A. Sokolskya, D. S. Umreikob
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a Physics Faculty, Belarusian State University, Minsk, Belarus
b A. N. Sevchenko Institute of Applied Physical Problems, Minsk, Belarus
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Abstract |
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Results of DFT calculations of structure and vibrational IR and Raman spectra of uranium trioxide in the isolated state as well as in the surroundings of 30 neon and argon atoms are presented. It is found that the uranium trioxide molecule can exist in two conformers: Y-shaped and T-shaped. The degree of anharmonicity of UO stretching vibration in simple uranium oxides is defined. Characteristics of the computed vibration spectra are, generally, in a good agreement with the experimental data. Interpretation of the α-uranium trioxide Raman spectrum is realized on the basis of the calculations.
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Keywords |
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Density Functional Theory; Effective Core Potential; Raman spectrum; Uranium oxides; Matrix isolation; Vibration anharmonicity
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