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QM/MM study of aqueous solvation of the uranyl fluoride [UO2F] complex

✍ Scribed by Ivan Infante; Lucas Visscher

Publisher: John Wiley and Sons
Year: 2003
Tongue: English
Weight: 146 KB
Volume: 25
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.10383

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✦ Synopsis

Abstract

The aqueous solvation of the uranylfluoride complex [UO~2~F] 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. © 2003 Wiley Periodicals, Inc. J Comput Chem 25: 386–392, 2004

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