Please use this identifier to cite or link to this item:
https://elib.bsu.by/handle/123456789/273079| Title: | Quantum Chemical Analysis of Uranium Trioxide Conformers |
| Authors: | Shundalau, M. B. Umreiko, D. S. |
| Keywords: | ЭБ БГУ::ЕСТЕСТВЕННЫЕ И ТОЧНЫЕ НАУКИ::Физика |
| Issue Date: | 2014 |
| Publisher: | Springer Science+Business Media New York |
| Citation: | Journal of Applied Spectroscopy, Vol. 80, No. 6, January, 807-812 (2014) |
| Abstract: | 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. |
| URI: | https://elib.bsu.by/handle/123456789/273079 |
| DOI: | 10.1007/s10812-014-9848-2 |
| Licence: | info:eu-repo/semantics/openAccess |
| Appears in Collections: | Кафедра физической оптики и прикладной информатики (статьи) |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| 2013-JAS UO3.pdf | 382,49 kB | Adobe PDF | View/Open |
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