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.
Revised: April 7, 2011 |
Published: December 16, 2003
Citation
Infante I.A., and L. Visscher. 2003.A QM/MM Study of Aqueous Solvation of the Uranyl Fluoride [UO2F42?] Complex.Journal of Computational Chemistry 25, no. 3:386-392.