Quantum-classical simulation of proton migration in water

Israel Journal of Chemistry

Volumn 39, Issue 3-4, 1999, Pages 469-482

  Zahn, Dirk ^a   Brickmann, Jürgen ^a  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0033264221     PISSN: 00212148     EISSN: None     Source Type: Journal    
DOI: 10.1002/ijch.199900052     Document Type: Article

References (80)

1. Bernal, J.D.; Fowler, R.H. J. Chem. Phys. 1933, 1, 515.
2. Conway, B.E.; Bockris, J.O.M.; Linton, H. J. Chem. Phys. 1956, 24, 834.
3. Conway, B.E. In Modern Aspects of Electrochemistry; Bockris, J.O'M; Conway, B.E., Eds.; Butterworths: London, 1964; Vol. 3, p 43.
4. Eigen, M.; DeMaeyer, L. Proc. R. Soc. London, Ser. A 1958, 247, 505.
5. Eigen, M.; DeMaeyer, L. In The Structure of Electrolytic Solutions; Hamer, W.J., Ed.; Wiley: New York, 1959, p 64.
6. Eigen, M. Angew. Chem., Int. Ed. Engl. 1964, 3, 1.
7. Stillinger, F.H. In Theoretical Chemistry, Advances and Perspectives; Eyring, H.; Henderson, D., Eds.; Academic Press: New York, 1978; Vol. 3, p 177.
8. Onsager, L. In Physics and Chemistry of Ice; Whalley, E.; Jones, S.J.; Gold, L.W., Eds.; Royal Society of Canada, Ottawa, 1973, p 10.
9. Onsager, L. In Physics and Chemistry of Ice; Whalley, E.; Jones, S.J.; Gold, L.W., Eds.; Royal Society of Canada, Ottawa, 1973, p 10.
10. Franck, E.U.; Hartmann, D.; Hensel, F. Discuss. Faraday Soc. 1965, 39, 200.
11. Kreuer, K.-D. Chem. Mater. 1996, 8, 610.
12. Brickmann, J.; Zimmermann, H. Z. Naturforsch. 1968, 23a, 11.
13. Brickmann, J.; Zimmermann, H. J. Chem. Phys. 1969, 50, 1608.
14. Brickmann, J. Ber. Bunsen-Ges. Phys. Chem. 1970, 74, 331.
15. Brickmann, J. In The Hydrogen Bond - Recent Developments in Theory and Experiment; Schuster, P.; Zundel, G.; Sandorfy, C., Eds.; North Holland: Amsterdam; 1975, pp 217-245.
16. Borgis, D.; Lee, S.; Hynes, J.T. Chem. Phys. Lett. 1989, 162, 19.
17. Borgis, D.; Hynes, J.T. J. Chem. Phys. 1991, 94, 3619.
18. Borgis, D.; Hynes, J.T. Chem. Phys. 1993, 170, 315.
19. Borgis, D.; Tarjus, G.; Azzouz, H. J. Phys. Chem. 1992, 96, 3188.
20. Borgis, D.; Tarjus, G.; Azzouz, H. J. Chem. Phys. 1992, 97, 1390.
21. Azzouz, H.; Borgis, D. J. Chem. Phys. 1993, 98, 7361.
22. Laria, D.; Ciccotti, G.; Ferrario, M.; Kapral, R. J. Chem. Phys. 1992, 97, 378.
23. Hammes-Schiffer, S.; Tully, J.C. J. Chem. Phys. 1994. 707, 4657.
24. Hammes-Schiffer, S.; Tully, J.C. J. Phys. Chem. 1995, 99, 5793.
25. Hammes-Schiffer, S. J. Chem. Phys. 1996, 705, 2236.
26. Tully, J.C.; Preston, R.K. J. Chem. Phys. 1971, 55, 562.
27. Tully, J.C. In Dynamics of Molecular Collisions; Miller, W.H., Ed.; Plenum Press: New York, 1976; Part B, p 217.
28. Tully, J.C. J. Chem. Phys. 1990, 93, 1061.
29. Tully, J.C. Int. J. Quantum Chem.: Quantum Chem. Symp. 1991, 25, 299.
30. Berendsen, H.J.C.; Mavri, J. J. Phys. Chem. 1993, 97, 13464.
31. Mavri, J.; Berendsen, H.J.C.; van Gunsteren, W.F. J. Phys. Chem. 1993, 97, 13469.
32. Mavri, J.; Berendsen, HJ.C. J. Phys. Chem. 1995, 99, 12711.
33. Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Chem. Phys. 1995, 103, 150.
34. Marx, D.; Tuckerman, M.E.; Hutter, J.; Parrinello, M. Nature 1999, 597, 601.
35. Lobaugh, J.; Voth, G.A. J. Chem. Phys. 1996, 104, 2056 and references therein.
36. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
37. Car, R.; Parrinello, M. In Simple Molecular Systems at Very High Density, Poliani, A.; Louberyre, P.; Boccara, N., Eds.; Plenum Press: New York, 1989; p 455.
38. Remler, D.K.; Madden, P.A. Mol. Phys. 1990, 70, 921.
39. Galli, C.; Parrinello, M. In Computer Simulations in Material Science', Meyer, M.; Pontikis, V., Eds.; Kluwer: Dordrecht, 1991; p 283.
40. Tuckerman, M.; Laasonen, K.; Sprik, M.: Parrinello, M. J. Phys. Chem. 1995, 99, 5749.
41. Marx, D.; Parrinello, M. J. Chem. Phys. 1996, 104, 4077.
42. Warshel, A.; Weiss, R.M. J. Am. Chem. Soc. 1980, 102, 6218.
43. Warshel, A. Computer Modeling of Chemical Reactions in Enzymes and Solutions; Wiley: New York, 1991.
44. Schmitt, U.W.; Voth, G.A. Isr. J. Chem. 1999, 39, 483-492, this issue.
45. Schmitt, U.W.; Voth, G.A. J. Chem. Phys. 1999, in press.
46. Brickmann, J.; Schmitt, U.W. In Molecular Dynamics: From Classical to Quantum Methods; Balbuena, P.B.; Seminario, J.M., Eds.; vol. 7 in Theoretical and Computational Series; Elsevier Science Publishers: Amsterdam 1999, pp 31-60.
47. Frenkel, J. Wave Mechanics, Clarendon Press: Oxford, 1934. Sawada, S.I.; Heather, R.; Jackson, B.; Metiu, H. J. Chem. Phys. 1985, 83, 3009. Hansen, F.Y.; Henriksen, N.E.; Billing, G.D. J. Chem. Phys. 1989, 90, 3060.
48. Frenkel, J. Wave Mechanics, Clarendon Press: Oxford, 1934. Sawada, S.I.; Heather, R.; Jackson, B.; Metiu, H. J. Chem. Phys. 1985, 83, 3009. Hansen, F.Y.; Henriksen, N.E.; Billing, G.D. J. Chem. Phys. 1989, 90, 3060.
49. Frenkel, J. Wave Mechanics, Clarendon Press: Oxford, 1934. Sawada, S.I.; Heather, R.; Jackson, B.; Metiu, H. J. Chem. Phys. 1985, 83, 3009. Hansen, F.Y.; Henriksen, N.E.; Billing, G.D. J. Chem. Phys. 1989, 90, 3060.
50. Dirac, P.A.M. Proc. Cambridge Philos. Soc. 1933, 26, 176.
51. Billing, G.D. Mixed Quantum Classical Methods; In The Encyclopedia of Computational Chemistry; Schleyer, P.v.R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.,III; Schreiner, P.R., Eds.; Wiley: Chichester, UK, 1998.
52. Makri, N.; Miller, W.H. J. Chem. Phys. 1987, 87, 5781.
53. Kotler, Z.; Nitzan, A.; Kosloff, R. Chem. Phys. Lett. 1988, 153, 483.
54. Meyer, H.D.; Manthe, U.; Cederbaum, L.S. Chem. Phys. Lett. 1990, 165. 73.
55. Heller, E.J. J. Chem. Phys. 1975, 62, 1544.
56. Billing, G.D. J. Chem. Phys. 1993, 99, 8849.
57. Billing, G.D. Chem. Phys. 1994, 189, 523.
58. Manz, J. Molecular Wavepacket Dynamics: Theory for Experiments 1926-1996; In Femtochemistry and Femtobiology: Ultrafast Reaction Dynamics at Atomic-Scale Resolution? Nobel Symposium 101; Sundström, V., Ed.; Imperial College Press: London, 1997; pp 80-318.
59. Gerber, R.B.; Buch, V.; Ratner, M.A. J. Chem. Phys. 1982, 77, 3022. Ratner, M.A.; Gerber. R.B. J. Phys. Chem. 1986, 90, 20. Gerber, R.B.; Ratner, M.A. J. Phys. Chem. 1988, 92, 3252. Gerber, R.B.; Ratner, M.A. Adv. Chem. Phys. 1988, 70, 97.
60. Gerber, R.B.; Buch, V.; Ratner, M.A. J. Chem. Phys. 1982, 77, 3022. Ratner, M.A.; Gerber. R.B. J. Phys. Chem. 1986, 90, 20. Gerber, R.B.; Ratner, M.A. J. Phys. Chem. 1988, 92, 3252. Gerber, R.B.; Ratner, M.A. Adv. Chem. Phys. 1988, 70, 97.
61. Gerber, R.B.; Buch, V.; Ratner, M.A. J. Chem. Phys. 1982, 77, 3022. Ratner, M.A.; Gerber. R.B. J. Phys. Chem. 1986, 90, 20. Gerber, R.B.; Ratner, M.A. J. Phys. Chem. 1988, 92, 3252. Gerber, R.B.; Ratner, M.A. Adv. Chem. Phys. 1988, 70, 97.
62. Gerber, R.B.; Buch, V.; Ratner, M.A. J. Chem. Phys. 1982, 77, 3022. Ratner, M.A.; Gerber. R.B. J. Phys. Chem. 1986, 90, 20. Gerber, R.B.; Ratner, M.A. J. Phys. Chem. 1988, 92, 3252. Gerber, R.B.; Ratner, M.A. Adv. Chem. Phys. 1988, 70, 97.
63. Gunkel, T.; Bär, H.-J.; Engel, M.; Yurtsever, E.; Brickmann, J. Ber. Bunsen-Ges. Phys. Chem. 1994, 98, 1552.
64. Messiah, A. Quantum Mechanics; Wiley: New York. 1966.
65. Bopp, Ph.A.; Jancsó, G.; Heinzinger, K. Chem. Phys. Lett. 1983, 98, 129.
66. Dang, L.X.; Pettitt, B.M. J. Phys. Chem. 1987, 91, 3349.
67. Fornilli, S.L.; Migliore. M.; Palazzo, M.A. Chem. Phys. Lett. 1986. 125,419.
68. Vuilleumier, R.; Borgis, D. Chem. Phys. Lett. 1998, 284, 71.
69. Vuilleumier, R.; Borgis, D. J. Phys. Chem. B 1998, 102, 4261.
70. Schmitt, U.W.; Voth, G.A. J. Phys. Chem. B 1998, 102, 5547.
71. Janoschek, P. In The Hydrogen Bond-Recent Developments in Theory and Experiment: Schuster. P.: Zundel, G.; Sandorfy. C.. Eds.; North Holland: Amsterdam, 1975; pp 165-217.
72. Schmidt, R.G. Dissertation, Technische Hochschule Darmstadt, 1996.
73. Schmidt, R.G.; Brickmann, J. Solid State Ionics 1995, 77, 9.
74. Schmidt, R.G.; Brickmann, J. Ber. Bunsen-Ges. Phys. Chem. 1997, 101, 1816.
75. Fang, J.; Hammes-Schiffer, S. J. Chem. Phys. 1999, 110, 11166.
76. Grotthuss, C.J.T. de. Ann. Chim. 1806, 58, 54.
77. Agmon, N. Chem. Phys. Lett. 1995, 244, 456.
78. Meiboom, S. J. Chem. Phys. 1961, 34, 375.
79. Hertz, H.G.; Maurer, R. Z. Phys. Chem. (Munich) Neue Folge 1983, 135, 89.
80. Atkins, P.W. Physical Chemistry, 3rd ed.; Oxford University Press: Oxford, 1990.