Theoretical investigation of uranyl dihydroxide: Oxo ligand exchange, water catalysis, and vibrational spectra

被引：31

作者：

Hratchian, HP

Sonnenberg, JL

Hay, PJ

Martin, RL

Bursten, BE

Schlegel, HB

机构：

[1] Wayne State Univ, Dept Chem, Detroit, MI 48202 USA

[2] Wayne State Univ, Inst Comp Sci, Detroit, MI 48202 USA

[3] Ohio State Univ, Dept Chem, Columbus, OH 43210 USA

[4] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2005年 / 109卷 / 38期

关键词：

D O I：

10.1021/jp052616m

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory is employed to investigate uranyl dihydroxide, UO2(OH)(2), isomerization reaction energy barriers, including those occurring via proton shuttles. The ground-state structure of a uranyl dihydroxide complex containing a uranyl moiety with a near 90 degrees O=U=O bond angle is reported for the first time. Furthermore, we predict the vibrational spectra of these compounds. Scalar-relativistic effects for uranium are treated by employing a relativistic effective core potential.

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页码：8579 / 8586

页数：8

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