Solvation structure and mobility mechanism of OH-: A Car-Parrinello molecular dynamics investigation of alkaline solutions

Journal of Physical Chemistry B

Volumn 106, Issue 46, 2002, Pages 12006-12016

  Chen, Bin ^a   Ivanov, Ivaylo ^a   Park, Jung Mee ^b   Parrinello, Michele ^c,d   Klein, Michael L ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

^b Pohang University of Science and Technology (POSTECH)   (South Korea)

^c Centro Svizzero Di Calcolo Scientifico   (Switzerland)

^d ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; MOLECULAR STRUCTURE; NEGATIVE IONS; SOLUTIONS;

ALKALINE SOLUTIONS;

MOLECULAR DYNAMICS;

EID: 0037153241     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026504w     Document Type: Article

References (50)

1. Tuckerman, M.E.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Chem. Phys. 1995, 103, 150.
2. Agmon, N. Chem. Phys. Lett. 1995, 244, 456.
3. Marx, D.; Tuckerman, M.E.; Hutter, J.; Parrinello, M. Nature 1999, 397, 601.
4. Hynes, J.T. Nature 1999, 397, 565.
5. Marx, D.; Tuckerman, M.E.; Parrinello, M. J. Phys.: Condens. Matter 2000, 12, A153.
6. Vuilleumier, R.; Borgis, D. J. Chem. Phys. 1999, 111, 4251.
7. Day, T.J.F.; Schmitt, U.W.; Voth, G.A. J. Am. Chem. Soc. 2000, 122, 12027.
8. Zatsepina, P.N. J. Struct. Chem. 1969, 10, 200.
9. Tuñón, I.; Rinaldi, D.; Ruiz-López, M.F.; Rivail, J.L. J. Phys. Chem. 1995, 99, 3798.
10. Muller, R.P.; Warshel, A. J. Phys. Chem. 1995, 99, 17516.
11. Tuckerman, M.E.; Marx, D.; Parrinello, M. Nature 2002, 417, 925.
12. Agmon, N. Chem. Phys. Lett. 2000, 319, 247.
13. Danneel, H. Z. Elektrochem. 1905, 16, 249.
14. Hückel, E. Z. Elektrochem. 1928, 34, 546.
15. Meot-Ner, M.; Speller, C.V. J. Phys. Chem. 1986, 90, 6616.
16. Busing, W.R.; Hornig, D.F. J. Chem. Phys. 1961, 65, 284.
17. Zatsepina, P.N. J. Struct. Chem. 1971, 12, 894.
18. Schiöberg, D.; Zundel, G. J. Chem. Soc., Faraday Trans. 2 1973, 69, 771.
19. Librovich, N.B.; Sakun, V.P.; Sokolov, N.D. Chem. Phys. 1979, 39, 351.
20. Librovich, N.B.; Maiorov, V.D. Russ. J. Phys. Chem. 1982, 56, 380.
21. Buchner, R.; Hefter, G.; May, P.M.; Sipos, P. J. Phys. Chem. B 1999, 103, 11186.
22. Grimm, A.R.; Bacskay, G.B.; Haymet, A.D. J. Mol. Phys. 1995 86, 369.
23. Novoa, J.J.; Mota, F.; delValle, C.P.; Planas, M. J. Phys. Chem. A 1997, 101, 7842.
24. Amo, Y.; Tominaga, Y. J. Raman Spec. 2000, 31, 547.
25. Bruni, F.; Ricci, M.A.; Soper, A.K. J. Chem. Phys. 2001, 114, 8056.
26. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
27. CPMD version 3.4, Hutter, J.; Alavi, A.; Deutsch, T.; Bernasconi, M.; Goedecker, St.; Marx, D.; Tuckerman, M.E.; Parrinello, M. MPI für Festkörperforschung and IBM Research Laboratory, Stuttgart and Zürich, 1995-2000.
28. Becke, A.D. Phys. Rev. A 1988, 38, 3098.
29. Lee, C.; Yang, W.; Parr, R.C. Phys. Rev. B 1988, 37, 785.
30. Ramaniah, L.M.; Bernasconi, M.; Parrinello, M. J. Chem. Phys. 1999, 111, 1587.
31. Sprik, M.; Hutter, J.; Parrinello, M. J. Chem. Phys. 1996, 105, 1142.
32. Silvestrelli, P.L.; Bernasconi, M.; Parrinello, M. Chem. Phys. Lett. 1997, 277, 478.
33. Troullier, N.; Martins, J.L. Phys. Rev. B 1991, 43, 1993.
34. Kleinman, L.; Bylander, D.M. Phys. Rev. Lett. 1982, 48, 1425.
35. Laasonen, K.; Sprik, M.; Parrinello, M. J. Chem. Phys. 1993, 99, 9080.
36. Lide, D.A. CRC Handbook of Chemistry and Physics; CRC Press: Boca Raton, 1991.
37. Pitis, R.; Huckaby, D.A. Physica A 1996, 232, 702.
38. Kuhs, W.F.; Finney, J.L.; Vettier, C.; Bliss, D.V. J. Chem. Phys. 1984, 81, 3612.
39. Nosé S. J. Chem. Phys. 1984, 81, 511.
40. Nosé, S. Mol. Phys. 1984, 52, 255.
41. Hoover, W.G. Phys. Rev. A 1985, 31, 1695.
42. Martyna, G.J.; Tuckerman, M.E.; Klein, M.L. J. Chem. Phys. 1992, 97, 2635.
43. Chen, B.; Park, J.M.; Ivanov, I.; Tabacchi, G.; Klein, M.L.; Parrinello, M.J. Am. Chem. Soc. 2002, 124, 8534.
44. Tuckerman, M.E.; Ungar, P.J.; von Rosenvinge, T.; Klein, M.L. J. Phys. Chem. 1996, 100, 12878.
45. Debernardi, A.; Bernasconi, M.; Cardona, M.; Parrinello, M. Appl. Phys. Lett. 1997, 71, 2692.
46. King-Smith, R.D.; Vanderbilt, D. Phys. Rev. B 1993, 47, 1651.
47. Resta, R. Rev. Mod. Phys. 1994, 66, 899.
48. Savitzky, A.; Golay, M.J.E. Anal. Chem. 1964, 36, 1627.
49. Zhu, Z.; Tuckerman, M.E. J. Phys. Chem. B 2002, 106, 8009.
50. Klein, M.L. Science 2001, 291, 2106.