Hybrid Quantum Classical Molecular Dynamics Simulation of the Proton-Transfer Reaction of HO- with HBr in Aqueous Clusters

Journal of Physical Chemistry A

Volumn 103, Issue 26, 1999, Pages 5105-5112

  Elola, M Dolores ^a   Estrin, Dario A ^a   Laria, Daniel ^a,b  

^a UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^b DEPARTAMENTO DE FÍSICA   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0038648651     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp983678y     Document Type: Article

References (62)

1. Cramer, C. J.; Truhlar, D. G. in Solvent Effects and Chemical Reactivity; Tapia, O., Ed.; Kluwer Academic Publishers: Dordrecht, 1996.
2. Li, J.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. Chem. Phys. Lett. 1998, 288, 293.
3. Car, R.; Parinello, M. Phys. Rev. Lett. 1985, 55, 2471.
4. Meijer, E. J.; Sprik, M. J. Phys. Chem. A 1998, 102, 2893.
5. Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Phys. Chem. 1995, 99, 5749.
6. Warshel, A.; Levitt, M. J. Mol. Biol. 1976, 103, 227.
7. Field, M. J.; Bash, P. A.; Karplus, M. J. Comput. Chem. 1990, 11, 700.
8. Gao, J. J. Phys. Chem 1992, 96, 6432.
9. Stanton, R. V.; Little, L. R.; Merz, K. M. J. Phys. Chem 1995, 99, 17344.
10. Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1986, 7, 718.
11. Estrin, D. A.; Liu, L.; Singer, S. J. J. Phys. Chem. 1992, 96, 5325.
12. Stanton, R. V.; Hartsough, D. S.; Merz, K. M. J. Phys. Chem. 1993, 97, 11868.
13. Estrin, D. A.; Kohanoff, J.; Laria, D. H.; Weht, R. O. Chem. Phys. Lett. 1997, 280, 280.
14. Hartsough, D.; Merz, K. M. J. Phys. Chem. 1995, 99, 11266.
15. (a) Tuñón, I.; Martins-Costa, M. T. C.; Millot, C.; Ruiz-lópez, M. F. J. Chem. Phys. 1997, 106, 3633.
16. (b) Strnad, M.; Martins-Costa, M. T. C.; Millot, C.; Tuñón, I.; Ruiz-López, M. F.; Rivail, J. L. J. Chem. Phys. 1997, 106, 3643.
17. Arnold, S. T.; Viggiano, A. A. J. Phys. Chem. A 1997, 101, 2859.
18. Wincel, H.; Mereand, E.; Castleman, A. W. J. Phys. Chem. A 1997, 101, 8248.
19. Seeley, J. V.; Morris, R. A.; Viggiano, A. A. J. Phys. Chem. 1996, 100, 15821.
20. Re, M.; Laria, D. J. Chem. Phys. 1996, 105, 4589.
21. For a recent review of the present advances in the area, see, for example: Reaction Dynamics in Clusters and Condensed Phases; Jortner, J., Levine, R. D., Pullman, B., Eds.; Kluwer: Dordrecht, 1994.
22. Constas, S.; Kapral, R. J. Chem. Phys. 1994, 101, 10908; 1996, 104, 4581.
23. Constas, S.; Kapral, R. J. Chem. Phys. 1994, 101, 10908; 1996, 104, 4581.
24. Tully, J. C. J. Chem. Phys. 1990, 93, 1061.
25. Coker, D. F. In Computer Simulation in Chemical Physics; Allen, M. P., Tildesley, D. J., Eds.; Kluwer Academic Publishers: Dordrecht, 1997; p 315.
26. Thompson, M. A. J. Phys. Chem. 1996, 100, 14492.
27. Bakowies, D.; Thiel, W. J. Phys. Chem. 1996, 100, 10580.
28. Rappé, A. K.; Goddard, W. A. Mol. Phys. 1991, 95, 3358.
29. Rick, S. W.; Stuart, S. J.; Berne, B. J. J. Chem. Phys. 1994, 101, 6141.
30. Field, M. J. Mol. Phys. 1997, 91, 835.
31. Bryce, R. A.; Buesnel, R.; Hillier, I. H.; Burton, N. A. Chem. Phys. Lett. 1997, 279, 367.
32. Bryce, R. A.; Vincent, M. A.; Malcolm, N. O. J.; Hillier, I. H.; Burton, N. A. J. Chem. Phys. 1998, 109, 3077.
33. See, for example: Hynes, J. T. In Ultrafast Dynamics of Chemical Systems; Simon, J. D., Ed.; Kluwer: Dordrecht, 1994; p 345.
34. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys, 1983, 79, 926.
35. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
36. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
37. Lee, C.; Yang, W.; Parr, R. Phys. Rev. B 1988, 37, 785.
38. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
39. Becke, A. D. J. Chem. Phys. 1988, 88, 1053.
40. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
41. Dunlap, B. I.; Connoly, J. W. D.; Sabin, J. R. J. Chem. Phys. 1979, 71, 3396; 1979, 71, 4993.
42. Dunlap, B. I.; Connoly, J. W. D.; Sabin, J. R. J. Chem. Phys. 1979, 71, 3396; 1979, 71, 4993.
43. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1990.
44. Sprik, M.; Klein, M. L. J. Chem. Phys. 1988, 89, 7556.
45. Estrin, D. A.; Corongiu, G.; Clementi, E. In METECC, Methods and Techniques in Computational Chemistry, Clementi, E., Ed.; Stef: Cagliari, 1993; Chapter 12.
46. Allen, M. P.; Tildesley, D. J. Computer Simulations of Liquids; Clarendon Press: Oxford, 1987.
47. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327.
48. Press, W. H.; Flannery, B. P.; Teukolsky, S, A.; Vetterling, W. T. Numerical Recipes, Cambridge University Press: London, 1986.
49. Odutola, J. A.; Dyke, T. R. J. Chem. Phys. 1980, 72, 6052.
50. Estrin, D. A.; Paglieri, L.; Corongiu, G.; Clementi, E. J. Phys. Chem. 1996, 100, 8701.
51. Hodges, M. P.; Stone, A. J.; Xantheas, S. S. J. Phys. Chem. A 1997, 101, 9163.
52. Xantheas, S. S. J. Am. Chem. Soc. 1995, 117, 10373.
53. Pudzianowski, A. T. J. Chem. Phys. 1995, 102, 8029.
54. Hannachi, Y.; Silvi, B.; Bouteiller, Y. J. Chem. Phys. 1991, 94, 2915.
55. Markovich, G.; Pollak, S.; Giniger, R.; Cheshnovsky O. J. Chem. Phys. 1994 101, 9345.
56. Combariza, J. E.; Kestner, N. R.; Jortner, J. J. Chem. Phys. 1994, 100, 2851.
57. Note that our model prevents any energy flow into vibrational degrees of freedom of the solvent. However, a previous simulation study of a similar reactive process in flexible water confirms the absence of any relevant energy dissipation into intramolecular degrees of freedom of the bath. See: Gertner, B. J.; Whitnell, R. M.; Wilson, K. R.; Hynes, J. T. J. Am. Chem. Soc. 1991, 113, 74.
58. Maroncelli, M. J. Mol. Liq. 1993, 57, 1.
59. See, for example: Chandler, D. Introduction to Modern Statistical Mechanics; Oxford University Press: New York, 1987; Chapter 8.
60. Maroncelli, M.; Fleming, G. R. J. Chem. Phys. 1988, 89, 5044.
61. Re, M.; Laria, D. J. Phys. Chem. B 1997, 101, 10494.
62. Miura, S.; Tuckerman, M. E.; Klein, M. L. J. Chem. Phys. 1998, 109, 5290.