2006年
Molecular property of protactinium(V) and uranium(VI) oxocations: A density functional theory study
RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B
- ,
- 巻
- 7A-B
- 号
- 開始ページ
- 543
- 終了ページ
- 546
- 記述言語
- 英語
- 掲載種別
- 記事・総説・解説・論説等(国際会議プロシーディングズ)
- 出版者・発行元
- VSP BV-C/O BRILL ACAD PUBL
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,
- リンク情報
- ID情報
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- ISSN : 1573-4196
- Web of Science ID : WOS:000254378800129