The hydration structures of F- and Cl- investigated by ab initio QM/MM molecular dynamics simulations

Physical Chemistry Chemical Physics

Volumn 5, Issue 2, 2003, Pages 357-362

  Tongraar, Anan ^a   Rode, Bernd Michael ^b  

^a SURANAREE UNIVERSITY OF TECHNOLOGY   (Thailand)

^b UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ANION; BRIDGED COMPOUND; CHLORIDE; FLUORIDE; ION; WATER;

AB INITIO CALCULATION; ARTICLE; AVERAGE; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPARATIVE STUDY; HYDRATION; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PREDICTION; SIMULATION; SOLVATION;

EID: 0037242358     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b209240a     Document Type: Article

References (70)

1. H. S. Frank, in Chemical Physics of Ionic Solutions, John Wiley & Sons, New York, 1956, p. 60.
2. R. A. Robinson and R. H. Stokes, in Electrolyte Solutions, Butterworth, London, 2nd edn., 1959.
3. R. J. P. William, in Bio-inorganic Chemistry, ed. R. F. Gould, American Chemical Society, Washington, DC, 1971.
4. B. Hille, in Ionic Channels of Excitable Membranes, Sinauer, Sunderland, MA, 2nd edn., 1992.
5. R. W. Impey, P. A. Madden and I. R. McDonald, J. Phys. Chem., 1983, 87, 5071.
6. K. Heinzinger, Pure Appl. Chem., 1985, 57, 1031.
7. P. Bopp, in The Physics and Chemistry of Aqueous Ionic Solutions, ed. M-C. Bellissent-Funel and G. W. Neilson, D. Reidel Publishing Company, Dordrecht, 1987, p. 217.
8. M. Mezei and D. L. Beveridge, J. Chem. Phys., 1981, 74, 6902.
9. S. H. Lee and J. C. Rasaiah, J. Phys. Chem., 1996, 100, 1420.
10. S. Obst and H. Bradaczek, J. Phys. Chem., 1996, 100, 15 677.
11. A. Ignaczak, J. A. N. F. Gomes and M. N. D. S. Cordeiro, Electrochim. Acta, 1999, 45, 659.
12. R. Caminiti, G. Licheri, G. Paschina and G. Pinna, J. Chem. Phys., 1981, 72, 4552.
13. N. T. Skipper and G. W. Neilson, J. Phys.: Condens. Matter, 1989, 1, 4141.
14. G. W. Neilson and J. E. Enderby, Adv. Inorg. Chem., 1989, 34, 195.
15. G. W. Neilson and R. H. Tromp, Annu. Rep. Prog. Chem. Sect. C: Phys. Chem., 1991, 88, 45.
16. H. Ohtaki and T. Radnai, Chem. Rev., 1993, 93, 1157.
17. L. X. Dang, J. E. Rice, J. Caldwel and P. A. Kollman, J. Am. Chem. Soc., 1991, 113, 2481.
18. L. X. Dang, J. Chem. Phys., 1992, 96, 6970.
19. A. Warshel and M. Levitt, J. Mol. Biol., 1976, 103, 227.
20. U. C. Singh and P. A. Kollman, J. Comput. Chem., 1986, 7, 718.
21. M. J. Field, P. A. Bash and M. Karplus, J. Comput. Chem., 1990, 11, 700.
22. J. Åqvist and A. Warshel, Chem. Rev., 1993, 93, 2523.
23. R. P. Muller and A. Warshel, J. Phys. Chem., 1995, 99, 17 516.
24. J. Gao, Rev. Comput. Chem., 1996, 7, 119.
25. P. L. Cummins and J. E. Gready, J. Comput. Chem., 1997, 18, 1496.
26. J. Gao, P. Amara, C. Alhambra and M. J. Field, J. Phys. Chem. A, 1998, 102, 4714.
27. T. Kerdcharoen, K. R. Liedl and B. M. Rode, Chem. Phys., 1996, 211, 313.
28. A. Tongraar, K. R. Liedl and B. M. Rode, J. Phys. Chem. A, 1997, 101, 6299.
29. A. Tongraar, K. R. Liedl and B. M. Rode, Chem. Phys. Lett., 1998, 286, 56.
30. A. Tongraar, K. R. Liedl and B. M. Rode, J. Phys. Chem. A, 1998, 102, 10 340.
31. A. Tongraar and B. M. Rode, J. Phys. Chem. A, 1999, 103, 8524.
32. G. W. Marini, K. R. Liedl and B. M. Rode, J. Phys. Chem. A, 1999, 103, 11 387.
33. T. Kerdcharoen and B. M. Rode, J. Phys. Chem. A, 2000, 104, 7073.
34. A. Tongraar and B. M. Rode, J. Phys. Chem. A, 2001, 105, 506.
35. A. Tongraar and B. M. Rode, Chem. Phys. Lett., 2001, 346, 485.
36. A. Tongraar, K. Sagarik and B. M. Rode, J. Phys. Chem. B, 2001, 105, 10 559.
37. A. Tongraar, K. Sagarik and B. M. Rode, Phys. Chem. Chem. Phys., 2002, 4, 628.
38. G. Markovich, S. Pollack, R. Giniger and O. Cheshnovsky, J. Chem. Phys., 1994, 101, 9344.
39. G. Markovich and O. Cheshnocsky, J. Phys. Chem., 1994, 98, 3550.
40. D. E. Smith and L. X. Dang, J. Chem. Phys., 1994, 100, 3757.
41. G. Tóth, J. Chem. Phys., 1996, 105, 4564.
42. L. Perera and M. L. Berkowitz, J. Chem. Phys., 1992, 96, 8288.
43. S. J. Stuart and B. J. Berne, J. Phys. Chem., 1996, 100, 11 934.
44. I.-C. Yeh, L. Perera and M. L. Berkowitz, Chem. Phys. Lett., 1997, 264, 31.
45. R. A. Bryce, M. A. Vincent, N. O. J. Malcolm, I. H. Hillier and N. A. Burton, J. Chem. Phys., 1998, 109, 3077.
46. P. Jungwirth and D. J. Tobias, J. Phys. Chem. A, 2002, 106, 379.
47. D. J. Tobias, P. Jungwirth and M. Parrinello, J. Chem. Phys., 2001, 114, 7036.
48. H. Coker, J. Phys. Chem., 1976, 80, 2078.
49. N. C. Pyper, C. G. Pike and P. P. Edwards, Mol. Phys., 1992, 76, 353.
50. L. X. Dang and D. E. Smith, J. Chem. Phys., 1993, 99, 6950.
51. T. H. Dunning, Jr. and P. J. Hay, in Modern Theoretical Chemistry, ed. H. F. Schaefer, Plenum Press, New York, 1976.
52. W. J. Hehre, R. Ditchfield and J. A. Pople, J. Chem. Phys., 1972, 56, 2257.
53. M. J. Frisch, J. A. Pople and J. S. Binkley, J. Chem. Phys., 1984, 80, 3265.
54. S. S. Xantheas and T. H. Dunning Jr., J. Phys. Chem., 1994, 98, 13 489.
55. B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan and M. Karplus, J. Comput. Chem., 1983, 4, 187.
56. P. Bopp, G. Jancsó and K. Heinzinger, Chem. Phys. Lett., 1983, 98, 129.
57. F. H. Stillinger and A. Rahman, J. Chem. Phys., 1978, 68, 666.
58. T. H. Dunning Jr., J. Chem. Phys., 1989, 90, 1007.
59. R. A. Kendall, T. H. Dunning Jr. and R. J. Harrison, J. Chem. Phys., 1992, 96, 6769.
60. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys., 1993, 98, 1358.
61. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Peterson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stafanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, GAUSSIAN 94, Gaussian, Inc., Pittsburgh, PA, 1995.
62. D. J. Adams, E. H. Adams and G. J. Hills, Mol. Phys., 1979, 38, 387.
63. J. Chandrasekhar, D. C. Spellmayer and W. L. Jorgensen, J. Am. Chem. Soc., 1984, 106, 903.
64. S. Koneshan, J. C. Rasaiah, R. M. Lynden-Bell and S. H. Lee, J. Phys. Chem. B, 1998, 102, 4193.
65. E. Clementi, R. Barsotti, J. Fromm and R. O. Watts, Theor. Chim. Acta, 1976, 43, 101.
66. D. S. Terekhova, A. I. Ryss and I. V. Radchenko, Zh. Strukt. Khim., 1969, 10, 107.
67. K. O'M. Bockris and A. K. N. Reddy, in Modern Electrochemistry, Plenum Press, New York, 1970.
68. P. Kebarle, in Modern Aspects of Electrochemistry, ed. B. E. Conway and J. O'M. Bockris, Plenum Press, New York, 1974.
69. Y. Marcus, in Ion Solvation, Wiley, New York, 1985.
70. A. Ignaczak, J. A. N. F. Gomes and S. Romanowski, J. Electroanal. Chem., 1998, 450, 175.