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|a eng
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| 100 |
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|a Infante, Ivan
|e verfasserin
|4 aut
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|a QM/MM study of aqueous solvation of the uranyl fluoride [UO2F4(2-)] complex
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|c 2004
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|b nc
|2 rdacarrier
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|a Date Completed 15.03.2004
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|a Date Revised 29.12.2003
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright 2003 Wiley Periodicals, Inc.
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|a 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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|a Journal Article
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|a Visscher, Lucas
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 25(2004), 3 vom: 15. Feb., Seite 386-92
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:25
|g year:2004
|g number:3
|g day:15
|g month:02
|g pages:386-92
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