The coordination of uranyl in water: A combined quantum chemical and molecular simulation study

Journal of the American Chemical Society

Volumn 127, Issue 41, 2005, Pages 14250-14256

  Hagberg, Daniel ^a   Karlström, Gunnar ^a   Roos, Björn O ^a   Gagliardi, Laura ^b  

^a LUND UNIVERSITY   (Sweden)

^b UNIVERSITY OF PALERMO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; HYDROGEN BONDS; IONS; OXYGEN; WATER;

URANIUM ATOM; URANYL; WATER MOLECULES;

MOLECULAR DYNAMICS;

BIOCHEMICAL MARKER; URANIUM; WATER;

ARTICLE; CHEMICAL ANALYSIS; HYDROGEN BOND; MEASUREMENT; MOLECULAR DYNAMICS; NUCLEAR WASTE; QUANTUM CHEMISTRY; QUANTUM MECHANICS; RADIATION SCATTERING; SIMULATION; SOLVATION; WATER SAMPLING;

COMPUTER SIMULATION; MODELS, CHEMICAL; QUANTUM THEORY; URANIUM; WATER;

EID: 26844509303     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0526719     Document Type: Article

References (37)

1. Silva, R.; Nitsche, H. Radiochim. Acta 1995, 70, 377.
2. Grenthe, I.; Fuger, J.; Konings, R.; Lemire, R.; Muller, A.; Nguyen-Trung, C.; Wanner, H. In Chemical Thermodynamics of Uranium; Wanner, H., Forest, I., Eds.; North-Holland, Amsterdam, 1992.
3. Allen, P. G.; Bucher, J. J.; Shuh, D. K.; Edelstein, N. M.; Reich, T. Inorg. Chem. 1997, 36, 4676.
4. Sémon, L.; Boeheme, C.; Billard, I.; Hennig, C.; Lützenkirchen, K.; Reich, T.; Rossberg, A.; Rossini, I.; Wipff, G. Comput. Phys. Commun. 2001, 2, 591.
5. Vallet, V.; Wahlgren, U.; Schimmelpfenning, B.; Moll, H.; Szabó, Z.; Grenthe, I. Inorg. Chem. 2001, 40, 3516.
6. Neuefeind, J.; Soderholm, L.; Skanthakumar, S. J. Phys. Chem. A 2004, 108, 2733.
7. Vallet, V.; Moll, H.; Wahlgren, U.; Szabó, Z.; Grenthe, I. Inorg. Chem. 2003, 42, 1982.
8. Farkas, I.; Bányai, I.; Szabó, Z.; Wahlgren, U.; Grenthe, I. Inorg. Chem. 2000, 39, 799.
9. Clavaguéra-Sarrio, C.; Brenner, V.; Hoyau, S.; Marsden, C. J.; Millié, P.; Dognon, J.-P. J. Phys. Chem. B 2003, 107, 3051.
10. Tsushima, S.; Yang, T.; Suzuki, A. Chem. Phys. Lett. 2001, 334, 365.
11. Vallet, V.; Wahlgren, U.; Schimmelpfenning, B.; Szabo, Z.; Grenthe, I. J. Am. Chem. Soc. 2001, 123, 11999.
12. Hemmingsen, L.; Amara, P.; Ansoborlo, E.; Field, M. J. Phys. Chem. A 2000, 104, 4095.
13. Spencer, S.; Gagliardi, L.; Handy, N.; Ioannou, A.; Skylaris, C.-K.; Willetts, A. J. Phys. Chem. A 1999, 103, 1831.
14. Guildbaud, P.; Wipff, G. J. Mol. Struct. 1996, 366, 55.
15. Hitschka, F.; Dedieu, A.; Troxler, L.; Wipff, G. J. Phys. Chem. A 1998, 102, 3773.
16. Wallqvist, A.; Karlström, G. Chem. Scripta 1989, 29A, 131.
17. Engkvist, O.; Åstrand, P.-O.; Karlström, G. Chem. Rev. 2000, 100, 4087.
18. Carillo-Tripp, M.; Saint-Martin, H.; Ortega-Blake, I. J. Chem. Phys. 2003, 118, 7062.
19. Spångberg, D. Cation Solvation in Water and Acetonitrile from Theoretical Calculations. Ph.D. Thesis, Uppsala University, Department of Materials Chemistry, Uppsala University, P.O. Box 538, SE-751 21 Uppsala, Sweden, 2003.
20. Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrady, P.; Scijo, L. Compur. Mater. Sci. 2003, 28, 222.
21. Roos, B. O. In Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry-II; Lawley, K. P., Ed.; John Wiley & Sons Ltd.: Chichester, England, 1987; p 399.
22. Andersson, K.; Malmqvist, P.-A.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483.
23. Andersson, K.; Malmqvist, P.-Å.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218.
24. Roos, B. O.; Andersson, K.; Fülscher, M. P.; Malmqvist, P.-Å.; Serrano-Andrés, L.; Pierloot, K.; Merchán, M. In Advances in Chemical Physics: New Methods in Computational Quantum Mechanics; Prigogine, I., Rice, S. A., Eds.; John Wiley & Sons: New York, 1996; Vol. XCIII, pp 219-332.
25. Institut für Theoretische Chemie, Universität Stuttgart. ECPs and corresponding valence basis sets. http://www.theochem.uni-stuttgart.de/.
26. Gagliardi, L.; Grenthe, I.; Roos, B. O. Inorg. Chem. 2001, 40, 2976.
27. Gagliardi, L.; Roos, B. O.; Malmqvist, P.-Å.; Dyke, J. M. J. Phys. Chem. A 2001, 105, 10602.
28. Gagliardi, L.; Roos, B. O. Chem. Phys. Lett. 2000, 331, 229.
29. Gagliardi, L.; Heaven, M. C.; Krogli, J. W.; Roos, B. O. J. Am. Chem. Soc. 2005, 127, 86.
30. Wallqvist, A.; Ahlström, P.; Karlström, G. J. Phys. Chem. 1990, 94, 1649.
31. Brdarski, S.; Karlström, G. J. Phys. Chem. A 1998, 102, 8182.
32. Karlström, G. Theor. Chim. Acta 1982, 60, 535.
33. Linse, P.; Wallqvist, A.; Åstrand, P. O.; Nymand, T. M.; Lobaskin, V.; Carlsson, F. MOLSIM 3.4.8; Lund University: Sweden, 2003.
34. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
35. Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R. J. Chem. Phys. 1981, 76, 637.
36. Brdarski, S.; Astrand, P.; Karlstrom, G. Theor. Chem. Acc. 2000, 105, 7.
37. Guildbaud, P.; Wipff, G. J. Phys. Chem. 1993, 97, 5685.