Hydration structure of Y 3+ and La 3+ compared: An application of metadynamics

Journal of Chemical Physics

Volumn 122, Issue 24, 2005, Pages

  Ikeda, Takashi ^a   Hirata, Masaru ^a   Kimura, Takaumi ^a  

^a JAPAN ATOMIC ENERGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COORDINATION NUMBER; METADYNAMICS; RARE-EARTH IONS; WATER MOLECULES;

CHEMICAL BONDS; COMPUTATIONAL METHODS; DEGREES OF FREEDOM (MECHANICS); FREE ENERGY; LANTHANUM; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PROBLEM SOLVING; VISCOSITY; VISUALIZATION; YTTRIUM;

HYDRATION;

EID: 22544479737     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1940029     Document Type: Article

References (18)

1. F. H. Spedding and M. J. Pikal, J. Phys. Chem. 70, 2430 (1996).
2. F. H. Spedding, M. J. Pikal, and B. O. Ayers, J. Phys. Chem. 70, 2440 (1996).
3. F. H. Spedding and K. C. Jones, J. Phys. Chem. 70, 2450 (1966).
4. See, e.g., K. S. Pitzer, Acc. Chem. Res. 12, 271 (1979).
5. J. Näslund, P. Lindqvist-Reis, I. Persson, and M. Sandström, Inorg. Chem. 39, 4006 (2000).
6. A. Chatterjee, E. N. Maslen, and K. J. Watson, Acta Crystallogr., Sect. B: Struct. Sci. 44, 381 (1988).
7. S. Díaz-Moreno, A. Munáoz-Páez, and J. Chaboy, J. Phys. Chem. A 104, 1278 (2000).
8. T. Ikeda, M. Hirata, and T. Kimura, J. Chem. Phys. 122, 024510 (2005).
9. A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. 99, 12562 (2002).
10. M. Iannuzzi, A. Laio, and M. Parrinello, Phys. Rev. Lett. 90, 238302 (2003).
11. A. Stirling, M. Iannuzzi, A. Laio, and M. Parrinello, ChemPhysChem 5, 1558 (2004).
12. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
13. CPMD, Copyright IBM Corp. 1990-2004, Copyright MPI für Festkörperforshung Stuttgart, 1997-2001.
14. F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998).
15. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
16. See, e.g., M. Sprik, J. Hutter, and M. Parrinello, J. Chem. Phys. 105, 1142 (1996).
17. M. Boero, T. Ikeshoji, C. C. Liew, K. Terakura, and M. Parrinello, J. Am. Chem. Soc., 126, 6280 (2004).
18. H. Ohtaki and T. Radnai, Chem. Rev. (Washington, D.C.) 93, 1157 (1993).