Density functional theory based molecular-dynamics study of aqueous chloride solvation

Journal of Chemical Physics

Volumn 119, Issue 22, 2003, Pages 11788-11791

  Heuft, J M ^a   Meijer, E J ^a  

^a UNIVERSITY OF AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; COMPUTER SIMULATION; DIFFUSION; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; MOLECULES; NEGATIVE IONS; PROBABILITY DENSITY FUNCTION; SOLUTIONS; WATER;

AQUEOUS SOLVATION SHELL; CHLORIDE; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS SIMULATIONS;

CHLORINE;

EID: 0347051645     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1624362     Document Type: Article

References (40)

1. G. W. Neilson and J. E. Enderby, Adv. Inorg. Chem. 34, 195 (1989).
2. D. H. Powell, G. W. Neilson, and J. E. Enderby; J. Phys.: Condens. Matter 5, 5723 (1993).
3. M. F. Kropman and H. J. Bakker, Science 291, 2118 (2001).
4. W. E. Price, R. Mills, and L. A. Woolf, J. Phys. Chem. 100, 1406 (1996).
5. P.-A. Bergström, J. Lindgren, and O. Kristiansson, J. Phys. Chem. 95, 8575 (1991).
6. R. W. Impey, P. A. Madden, and I. R. McDonald, J. Phys. Chem. 87, 5071 (1983).
7. X. G. Zhao, A. Gonzalez-Lafont, D. G. Truhlar, and R. Steckler, J. Chem. Phys. 94, 5544 (1991).
8. L. X. Dang and B. C. Garrett, J. Chem. Phys. 99, 2972 (1993).
9. W. L. Jorgensen and D. L. Severance, J. Chem. Phys. 99, 4233 (1993).
10. T. Asada, K. Nishimoto, and K. Kitaura, J. Phys. Chem. 97, 7724 (1993).
11. K. Laasonen and M. L. Klein, J. Am. Chem. Soc. 116, 11620 (1994).
12. D. E. Smith and L. X. Dang, J. Chem. Phys. 100, 3757 (1994).
13. S. H. Lee and J. C. Rasaiah, J. Phys. Chem. 100, 1420 (1996).
14. K. E. Laasonen and M. L. Klein, J. Phys. Chem. 101, 98 (1997).
15. D. A. Yarne, M. E. Tuckerman, and M. L. Klein, Chem. Phys. 258, 163 (2000).
16. A. P. Lyubartsev, K. Laasonen, and A. Laaksonen, J. Chem. Phys. 114, 3120 (2001).
17. B. Ensing, E. J. Meijer, P. E. Blöchl, and E. J. Baerends, J. Phys. Chem. A 105, 3300 (2001).
18. D. J. Tobias, P. Jungwirth and M. Parrinello, J. Chem. Phys. 114, 7036 (2001).
19. S. Raugei and M. L. Klein, J. Chem. Phys. 116, 196 (2002).
20. P. Jungwirth and D. J. Tobias, J. Phys. Chem. A 106, 379 (2002).
21. S. J. Stuart and B. J. Berne, J. Phys. Chem. 100, 11934 (1996).
22. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
23. L. X. Dang, J. E. Rice, J. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 113, 2481 (1991).
24. L. X. Dang, J. Chem. Phys. 96, 6970 (1992).
25. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
26. W. Kohn and L. J. Sham Phys. Rev. 140, A1133 (1965).
27. P. Hohenberg, and W. Kohn, Phys. Rev. 136, B864 (1964).
28. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
29. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
30. M. Sprik, J. Hutter, and M. Parrinnello. J. Chem. Phys. 105, 1142 (1996).
31. P. L. Silverstrelli, M. Bernasconi, and M. Parrinello, Chem. Phys. Lett. 277, 478 (1997).
32. R. N. Barnett and U. Landman, Phys. Rev. B 48, 2081 (1993).
33. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
34. A. Tongraar, and B. M. Rode, Phys. Chem. Chem. Phys. 5, 357 (2002).
35. P. L. Silvestrelli and M. Parrinello, Phys. Rev. Lett. 82, 3308 (1999).
36. G. te Velde, F. M. Bickelhaupt, S. J. A. van Gisbergen, C. F. Guerra, E. J. Baerends, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 22, 931 (2001).
37. C. F. Guerra, J. G. Snijders, G. te Velde, and E. J. Baerends, Theor. Chem. Acc. 99, 391 (1998).
38. CPMD 3.4.3, J. Hutter, A. Alavi, T. Deutsch, M. Bernasconi, St. Goedecker, D. Marx, M. Tuckerman, M. Parrinello, MPI für Festkörperforschung and IBM Zürich Research Laboratory 1995-1999.
39. ADF 2000.02 (Refs. 36 and 37), SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http;//www.scm.com. Molecular orbitals are expanded in an even-tempered quadruple zeta Slater-type basis set augmented with 2p and 3d polarization functions for H and 3d and 4f polarization functions for O. For C1 an even-tampered Slater-type basis set including 6 2p functions augmented with 3d and 4f polarization functions was used.
40. DL_POLY is a package of molecular simulation routines written by W. Smith and T. R. Forrester, copyright The Council for the Central Laboratory of the Research Councils, Datesbury Laboratory at Daresbury, Nr. Warrington (1996).