溶剂化
水溶液
极化连续介质模型
化学
密度泛函理论
极化率
钆
溶剂化壳
计算化学
热力学
物理化学
分子
物理
有机化学
作者
Wei Xiao,Qiong-qiong Xia,Yongfan Zhang,Lixin Ning,Zhifeng Cui
出处
期刊:Chinese Journal of Chemical Physics
[American Institute of Physics]
日期:2009-08-01
卷期号:22 (4): 395-400
被引量:4
标识
DOI:10.1088/1674-0068/22/04/395-400
摘要
Density functional theory calculations were performed to study the structures and relative stability of the gadolinium complexes, Gd(H2O)n3+ (n = 8,9), in vacuo and in aqueous solution. The polarizable continuum model with various radii for the solute cavity was used to study the relative stability in aqueous solution. The calculated molecular geometries for n = 8 and 9 obtained in vacuo are consistent with those observed in experiments. It was found that while the nona-aqua complex is favored in the gas phase, in aqueous solution the octa-aqua conformation is preferred. This result, independent of the types of cavities employed, is in agreement with the experimental observation. The reliability of the present calculation was also addressed by comparing the calculated and experimental free energy of hydration, which revealed that the UA0, UAHF, and UAKS cavities are most appropriate when only the first solvation shell is treated explicitly.
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