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

页码：2353 / 2360

页数：8

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