Molecular property of protactinium(V) and uranium(VI) oxocations: A density functional theory study

被引：0

作者：

Toraishi, T.

Tsuneda, T.

机构：

来源：

RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B | 2006年 / 7A-B卷

关键词：

protactinium; uranium; density functional theory; oxocations;

D O I：

暂无

中图分类号：

O29 [应用数学];

学科分类号：

070104 ;

摘要：

Density functional theory (DFT) was used to investigate the stability of Pa(V) and U(VI) oxocations in aqueous solution. As a result, DFT calculations clearly supported an experimental result from an energetic point of view that for Pa(V) in aqueous solution, the preferable species is not PaO2+ cation but PaO3+ cation. Calculated molecular orbitals indicated that 6d orbitals of Pa(V) destabilize the pi orbitals of PaO2+, because 6d-2p anti-bonding orbital conflicts with another 5f-2p bonding orbital. In contrast, UO22+ cation is a stable ion in aqueous solution. For this cation, we found that 6d orbitals of U(VI) forms a bonding orbital with the 2p orbitals, and this bonding orbital coexists at an angle with the 5f-2p bonding orbital due to an electron correlation,

引用

页码：543 / 546

页数：4

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