Density Functional Study on Structures and Relative Stability of Gd（H2O）n^3＋ （n=8,9）  

密度泛函理论研究Gd（H2O）n^3＋（n=8，9）化合物的结构及相对稳定性

作　　者：肖伟[1] 夏琼琼[1] 章永凡[2] 宁利新[1] 崔执凤[1] 

机构地区：[1]安徽师范大学物理系,芜湖241000 [2]福州大学化学系,福州350002

出　　处：《Chinese Journal of Chemical Physics》2009年第4期395-400,448,共7页化学物理学报（英文）

基　　金：ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.10804001, No.10674002, and No.20773024）, the National High Technology Research and Development Program of China （No.2006AA09Z243-3）, and the Program for Innovative Research Team in Anhui Normal University of China.

摘　　要：Density functional theory calculations were performed to study the structures and relative stability of the gadolinium complexes, Gd（H2O）n^3＋ （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.

关 键 词：Density functional theory Gadolinium hydrate Relative stability Polarizable continuum model Solute cavity 

分 类 号：O613.4[理学—无机化学] O623.52[理学—化学]