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

Hratchian HP; Sonnenberg JL; Hay PJ; Martin RL; Bursten BE; Schlegel HB

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

机译：二氢铀酰的理论研究：氧代配体交换，水催化和振动光谱

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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.

机译：密度泛函理论用于研究二氢铀酰，UO2（OH）（2），异构化反应能垒，包括通过质子穿梭发生的能垒。首次报道了包含具有接近90度O = U = O键角的铀酰部分的铀酰二氢氧化物络合物的基态结构。此外，我们预测了这些化合物的振动光谱。铀的标量相对论效应通过采用相对论有效核心势来处理。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2005年第38期|共8页
作者
Hratchian HP; Sonnenberg JL; Hay PJ; Martin RL; Bursten BE; Schlegel HB;
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REACTION-CENTER REHYBRIDIZATION; DENSITY-FUNCTIONAL THEORY; MOLECULAR-ORBITAL METHODS; GAUSSIAN-TYPE BASIS; CARBON-DIOXIDE; AB-INITIO; EQUILIBRIUM GEOMETRIES; ELECTRONIC-STRUCTURE; REACTION-MECHANISMS; ORGANIC-MOLECULES;

机译：反应中心再水化;密度泛函理论;分子轨道方法;高斯型基础;二氧化碳;AB-INITIIO;平衡几何;电子结构;反应机理;有机分子;

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1. Theoretical investigation of uranyl dihydroxide: Oxo ligand exchange, water catalysis, and vibrational spectra [J] . Hratchian HP, Sonnenberg JL, Hay PJ, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2005,第38期

机译：二氢铀酰的理论研究：氧代配体交换，水催化和振动光谱
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Theoretical investigation of uranyl dihydroxide: Oxo ligand exchange, water catalysis, and vibrational spectra

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