Solvation of positive ions in water: The dominant role of water-water interaction

Journal of Physics Condensed Matter

Volumn 19, Issue 19, 2007, Pages

  Krekeler, Christian ^a   Delle Site, Luigi ^a  

^a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS; POLARIZATION; SOLVATION; STRUCTURAL PROPERTIES; WATER;

ELECTRONIC POLARIZATION; FIRST-PRINCIPLES CALCULATIONS; WATER-WATER INTERACTION;

POSITIVE IONS;

EID: 34248677074     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/19/19/192101     Document Type: Article

References (48)

1. Frausto da Silva J J R and Williams R J P 1976 Nature 263 237
2. Seinfeld J H and Pandis S N 1998 Atmospheric Chemistry and Physics (New York: Wiley)
3. Blaney D L and McCord T B 1995 J. Geophys. Res. 100 14433
4. Wersin P, Curti E and Appelo C A J 2004 Appl. Clay Sci. 26 249
5. Mickiewicz R A, Mayes A M and Knaack D 2002 J. Biomed. Mater. Res. 61 581
6. Adams C S, Mansfield K, Perlot R L and Shapiro I M 2001 J. Biol. Chem. 276 20316
7. Südhof T C 2002 J. Biol. Chem. 277 7629
8. Suzuki K and Sorimachi H 1998 FEBS Lett. 1-4 433
9. Jalilihvand F, Spngberg D, Lindqvist-Reis P, Hermansson K, Persson I and Sandström M 2001 J. Am. Chem. Soc. 123 431
10. McLain S, Imberti S, Soper A K, Botti A, Bruni F and Ricci M A 2006 Phys. Rev. B 74 094201
11. Ohtaki H and Radnal T 1993 Chem. Rev. 93 1157
12. Feller D, Glending E D, Kendall R A and Peterson K A 1994 J. Chem. Phys. 100 4981
13. Adrian-Scotto M, Mallet G and Vasilescu D 2005 J. Mol. Struct.: THEOCHEM 728 231
14. Dudev T and Lim C 1999 J. Phys. Chem. A 103 8093
15. Alcamí M, Gonzlez A I, Mó O and Ỹes M 1999 Chem. Phys. Lett. 307 244
16. Pavlov M, Siegbahn P E M and Sandström M 1998 J. Phys. Chem. A 102 219
17. Katz A K, Glusker J P, Beebe S A and Bock C W 1996 J. Am. Chem. Soc. 118 5752
18. Bock C W, Kaufmann A and Glusker J P 1994 Inorg. Chem. 33 419
19. Müller I B, Cederbaum L S and Tarantelli F 2004 J. Phys. Chem. A 108 5831
20. Naor M M, Van Nostrand K and Dellago C 2003 Chem. Phys. Lett. 369 159
21. Bakó I, Hutter J and Plinks G 2002 J. Chem. Phys. 117 9838
22. Lightstone F C, Schwegler E, Hood R Q, Gygi F and Galli G 2001 Chem. Phys. Lett. 343 549
23. Lightstone F C, Schwegler E, Allesch M, Gygi F and Galli G 2005 Chem. Phys. Chem. 6 1745
24. White J A, Schwegler E and Galli G 2000 J. Chem. Phys. 113 4668
25. Lyubartsev A P, Laasonen K and Laaksonen A 2001 J. Chem. Phys. 114 3120
26. Hribar B, Southall N T, Vlachy V and Dill K A 2002 J. Am. Chem. Soc. 124 12302
27. Ramaniah L M, Bernasconi M and Parrinello M 1999 J. Chem. Phys. 111 1587
28. Ikeda T, Boero M and Terakura K 2007 J. Chem. Phys. 126 034501
29. Carrillo-Tripp M, Saint-Martín H and Ortega-Blake I 2003 J. Chem. Phys. 118 7062
30. Bernal-Uruchurtu M I and Ortega-Blake I 1995 J. Chem. Phys. 103 1588
31. Asthagiri D, Pratt L R, Paulaitis M E and Rempe S B 2004 J. Am. Chem. Soc. 126 1285
32. Varma S and Rempe S B 2006 Biophys. Chem. 124 192
33. Marzari N and Vanderbilt D 1997 Phys. Rev. B 56 12847
34. Souza I, Marzari N and Vanderbilt D 1997 Phys. Rev. B 65 035109
35. Resta R 1998 Phys. Rev. Lett. 80 1800
36. For this work we used the version 3.9.2 of the CPMD code. CPMD Copyright IBM Corp. 1990-2004 Copyright MPI für Festkörperforschung Stuttgart 1997-2001 http://www.cpmd.org.
37. Krekeler C, Hess B and Delle Site L 2006 J. Chem. Phys. 125 054305
38. Perdew J P 1986 Phys. Rev. B 33 8822
39. Becke A D 1986 J. Chem. Phys. 84 4524
40. Lee C, Yang W and Parr R G 1987 Phys. Rev. B 37 785
41. Herzberg G 1966 Electronic Spectra and Electronic Structure of Polyatomic Molecules (New York: Van Nostrand)
42. Huber K P and Herzberg G 2005 Constants of diatomic molecules NIST Chemistry WebBook (NIST Standard Reference Database Number 69) ed P J Linstrom and W G Mallard (Gaithersburg, MD: National Institute of Standards and Technology) p20899 http://webbook.nist.gov (data prepared by J W Gallagher and R D Johnson III)
43. Silvestrelli P L and Parrinello M 1999 J. Chem. Phys. 111 3572
44. Silvestrelli P L and Parrinello M 1999 Phys. Rev. Lett. 82 3308
45. Delle Site L, Alavi A and Lynden-Bell R M 1999 Mol. Phys. 96 1683
46. Delle Site L 2001 Mol. Simul. 26 217
47. Delle Site L 2001 Mol. Simul. 26 353
48. Masia M, Probst M and Rey R 2004 J. Chem. Phys. 121 7362