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QM/MM study of aqueous solvation of the uranyl fluoride [UO 2 F 4 2− ] complex
Author(s) -
Infante Ivan,
Visscher Lucas
Publication year - 2004
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10383
Subject(s) - uranyl , solvation , aqueous solution , uranium , solvation shell , actinide , qm/mm , chemistry , computational chemistry , implicit solvation , molecular dynamics , quantum chemistry , molecule , materials science , inorganic chemistry , supramolecular chemistry , organic chemistry , metallurgy
The aqueous solvation of the uranylfluoride complex [UO 2 F 4 2− ] 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