Temperature dependence of hydrated La3+ properties in liquid water, a molecular dynamics simulations study

Chemical Physics Letters

Volumn 448, Issue 1-3, 2007, Pages 41-45

  Duvail, Magali ^a   Spezia, Riccardo ^a   Cartailler, Thierry ^a   Vitorge, Pierre ^a,b  

^a UNIVERSITÉ D EVRY VAL D ESSONNE   (France)

^b CEA SACLAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ENTHALPY; HYDRATION; MOLECULAR MODELING; THERMAL EFFECTS; WATER;

DYNAMICAL PROPERTIES; MOLECULAR DYNAMICS SIMULATIONS; TEMPERATURE DEPENDENCE;

MOLECULAR DYNAMICS;

EID: 35548983970     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.09.059     Document Type: Article

References (27)

1. Helm L., Foglia F., Kowall T., and Merbach A.E. J. Phys.: Condens. Matter 6 (1994) A132
2. Kowall T., Foglia F., Helm L., and Merbach A.E. J. Phys. Chem. 99 (1995) 13078
3. Kowall T., Foglia F., Helm L., and Merbach A.E. J. Am. Chem. Soc. 117 (1995) 3790
4. Kowall T., Foglia F., Helm L., and Merbach A.E. Chem. Eur. J. 2 (1996) 285
5. Floris F.M., and Tani A. J. Chem. Phys. 115 (2001) 4750
6. Clavaguéra C., Pollet R., Soudan J.M., Brenner V., and Dognon J.P. J. Phys. Chem. B 109 (2005) 7614
7. Hughes S.R., Nguyen T.-N., Capobianco J.A., and Peslherbe G.H. Int. J. Mass Spectrom. 241 (2005) 283
8. Clavaguera C., Calvo F., and Dognon J.-P. J. Chem. Phys. 124 (2006) 074505
9. Ruas A., Guilbaud P., Den Auwer C., Moulin C., Simonin J.-P., Turq P., and Moisy P. J. Phys. Chem. A 110 (2006) 11770
10. Duvail M., Souaille M., Spezia R., Cartailler T., and Vitorge P. J. Chem. Phys. 127 (2007) 034503
11. Lindqvist-Reis P., Klenze R., Schubert G., and Fanghänel T. J. Phys. Chem. B 109 (2005) 3077
12. Zanonato P., Di Bernardo P., Bismondo A., Liu G., Chen X., and Rao L. J. Am. Chem. Soc. 126 (2004) 5515
13. Vercouter T., Vitorge P., Amekraz B., Giffaut E., Hubert S., and Moulin C. Inorg. Chem. 44 (2005) 5833
14. Laurenczy G., and Merbach A.E. Helv. Chim. Acta 71 (1988) 1971
15. Miyakawa K., Kaizu Y., and Kobayashi H. J. Chem. Soc. 84 (1988) 1517
16. M. Souaille, D. Borgis, M.-P. Gaigeot, MDVRY: Molecular Dynamics Program Developed at the University of Evry, for more information please contact Marie-Pierre Gaigeot at gaigeot@ccr.jussieu.fr, 2006.
17. Thole B.T. Chem. Phys. 59 (1981) 341
18. Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., and Klein M.L. J. Chem. Phys. 79 (1983) 926
19. Buckingham R.A. Proc. Roy. Soc. A 168 (1938) 264
20. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 270
21. Wadt W.R., and Hay P.J. J. Chem. Phys. 82 (1985) 284
22. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 299
23. Hariharan P.C., and Pople J.A. Theor. Chim. Acta 28 (1973) 213
24. Wagner W., and Pruss A. J. Phys. Chem. Ref. Data 31 (2002) 387
25. Shannon R.D. Acta Crystallogr. A 32 (1976) 751
26. Essmann U., Perera L., Berkowitz M.L., Darden T., Lee H., and Pedersen L.G. J. Chem. Phys. 103 (1995) 8577
27. Krynicki K., Green C.D., and Sawyer D.W. Faraday Discuss. Chem. Soc. 66 (1978) 199