QM/MM study of aqueous solvation of the uranyl fluoride [UO2F4(2-)] complex
Copyright 2003 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 25(2004), 3 vom: 15. Feb., Seite 386-92 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2004
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright 2003 Wiley Periodicals, Inc. 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 |
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| Beschreibung: | Date Completed 15.03.2004 Date Revised 29.12.2003 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |