Ab initio and DFT study of La3+ hydration

被引：11
|
作者：
Buzko, Vladimir [1 ]
Sukhno, Igor [1 ]
Buzko, Margarita [1 ]
机构：
[1] Kuban State Univ, Dept Chem, Krasnodar 350040, Russia
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2007年 / 107卷 / 13期
关键词：
lanthanum; aqua ion; RHF; MP2; DFT; molecular geometry; stability;
D O I：
10.1002/qua.21338
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：
An ab initio study of the molecular geometry and stability of La(H2O)3(n)(+) (n = 8-9) clusters at the restricted Hartree-Fock and second-order Moller-Plesset levels is reported. The results obtained indicate that in aqueous solutions, the La3+ ion is primarily 9-coordinate. The most popular DFT functionals were tested to calculated the dimensions of the La(H2(O))(9)(3+) aqua ion. (c) 2007 Wiley Periodicals, Inc.
引用
收藏
页码：2353 / 2360
页数：8
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