QM/MM study of aqueous solvation of the uranyl fluoride [UO2F2-4] complex

被引：37

作者：

Infante, I ^{[1
]}

Visscher, L ^{[1
]}

机构：

[1] Vrije Univ Amsterdam, Dept Theoret Chem, Fac Sci, NL-1081 HV Amsterdam, Netherlands

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2004年 / 25卷 / 03期

关键词：

QM/MM; uranyl; ZORA; bonding interaction;

D O I：

10.1002/jcc.10383

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The aqueous solvation of the uranylfluoride complex [UO2F42-] was studied using full quantum mechanical (QM) and hybrid QM/molecular mechanics (MM) methods. Inclusion of a complete first solvation shell was found necessary to reproduce the experimentally observed heptacoordination of uranium. An efficient and accurate computational model is proposed that consists of structure optimization of the coordinated uranium complex as QM region, followed by single-point full QM calculations to compute relative energies. This method is proven feasible for studies of large solvated actinide complexes. (C) 2003 Wiley Periodicals, Inc.

引用

页码：386 / 392

页数：7

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