Quantum Chemical Analysis of Uranium Trioxide Conformers

被引：0
|
作者：
M. B. Shundalau
D. S. Umreiko
机构：
[1] Belarusian State University,A. N. Sevchenko Institute of Applied Physical Problems
[2] Belarusian State University,undefined
来源：
Journal of Applied Spectroscopy | 2014年 / 80卷
关键词：
ab initio calculation; density functional theory; effective core potential; uranium trioxide; localized molecular orbitals;
D O I：
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中图分类号：
学科分类号：
摘要：
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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页码：807 / 812
页数：5
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