Potential models for simulations of the solvated proton in water

Journal of Chemical Physics

Volumn 109, Issue 13, 1998, Pages 5547-5564

  Ojamäe, Lars ^a   Shavitt, Isaiah ^b   Singer, Sherwin J ^b  

^a STOCKHOLM UNIVERSITY   (Sweden)

^b OHIO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000709036     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477173     Document Type: Article

References (71)

1. F. H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974).
2. O. Matsuoka, E. Clementi, and M. Yoshimine, J. Chem. Phys. 64, 1351 (1976).
3. H. J. C. Berendsen, J. P. M. Postma, W. F. von Gunsteren, and J. Hermans, in Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht, Holland, 1981), p. 331.
4. J. R. Reimers, R. O. Watts, and M. L. Klein, Chem. Phys. 64, 95 (1982).
5. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
6. G. C. Lie and E. Clementi, Phys. Rev. A 33, 2679 (1986).
7. M. Sprik and M. L. Klein, J. Chem. Phys. 89, 7556 (1988).
8. M. Sprik, M. L. Klein, and K. Watanabe, J. Phys. Chem. 94, 6483 (1990).
9. U. Niesar, G. Corongiu, E. Clementi, G. R. Kneller, and D. K. Bhattacharya, J. Phys. Chem. 94, 7949 (1990).
10. P. Ahlström, A. Wallqvist, S. Engström, and B. Jönsson, Mol. Phys. 68, 563 (1989).
11. A. Wallqvist, P. Ahlström, and G. Karlström, J. Phys. Chem. 94, 1649 (1990).
12. P. Cieplak, P. Kollman, and T. Lybrand, J. Chem. Phys. 92, 6755 (1990).
13. S.-B. Zhu, S. Singh, and G. Robinson, J. Chem. Phys. 95, 2791 (1991).
14. S.-B. Zhu, S. Yao, J.-B. Zhu, S. Singh, and G. Robinson, J. Phys. Chem. 95, 6211 (1991).
15. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
16. F. H. Stillinger and C. W. David, J. Chem. Phys. 69, 1473 (1978);
17. 73, 3384 (1980);
18. F. H. Stillinger and T. A. Weber, Chem. Phys. Lett. 79, 259 (1981);
19. T. A. Weber and F. H. Stillinger, J. Phys. Chem. 86, 1314 (1982);
20. J. Chem. Phys. 76, 4028 (1982);
21. 77, 4150 (1982).
22. J. W. Halley, J. R. Rustad, and A. Rahman, J. Chem. Phys. 98, 4110 (1993).
23. 6.
24. N. Kumagai, K. Kawamura, and T. Yokokawa, Mol. Simul. 12, 177 (1994).
25. C. W. David, J. Chem. Phys. 104, 7255 (1996).
26. H. Itoh, K. Kawamura, T. Hondoh, and S. Mae, Physica B 219-220, 469 (1996).
27. C. Kobayashi, K. Iwahashi, S. Saito, and I. Ohmine, J. Chem. Phys. 105, 6358 (1996).
28. L. Ojamäe, I. Shavitt, and S. J. Singer, Int. J. Quantum Chem., Quantum Chem. Symp. 29, 657 (1995).
29. A. D. J. Haymet and D. W. Oxtoby, J. Chem. Phys. 77, 2466 (1982).
30. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
31. I. Shavitt, in Methods of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum, New York, 1977), p. 189;
32. in Advanced Theories and Computational Approaches to the Electronic Structure of Molecules, edited by C. E. Dykstra (Reidel, Dordrecht, Holland), p. 185.
33. R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978).
34. K. Andersson, P. Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990).
35. K. Andersson, P. A. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
36. R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd ed. (Academic, London, 1989).
37. A. Becke, J. Chem. Phys. 98, 1372 (1993);
38. 98, 5648 (1993).
39. C. Lee, W. Yang and R. G. Parr, Phys. Rev. B 37, 785 (1988).
40. Y. Xie, R. B. Remington, and H. F. Schaefer III, J. Chem. Phys. 101, 4878 (1994).
41. L. Ojamäe, I. Shavitt, and S. J. Singer (to be published).
42. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
43. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
44. T. H. Dunning, Jr., J. Chem. Phys. 55, 716 (1971).
45. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972);
46. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
47. GAUSSIAN92, GAUSSIAN 92/DFT, Revision G.3., M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh, 1993.
48. In molecular dynamics simulations, evaluation of three-body interactions can easily become the bottleneck with respect to processing time. We found that the CPU time could be greatly reduced when a nearest-neighbor list scheme [M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon Press, Oxford, 1987)] was adopted, with a neighbor criterion of 2.5-3.0 Å and with the list being updated every 10th simulation step or so.
49. NAG Fortran Library Manual, Mark 16 (1993), NAG Ltd, Oxford.
50. D. Feller, J. Chem. Phys. 98, 7059 (1993).
51. S. L. Shostak, W. L. Ebenstein, and J. S. Munster, J. Chem. Phys. 94, 5875 (1991).
52. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Oxford University, New York, 1969).
53. A. J. Cunningham, J. D. Payzant, and P. Kebarle, J. Am. Chem. Soc. 94, 7267 (1972).
54. M. Meot-Ner and C. V. Speller, J. Phys. Chem. 90, 6616 (1986).
55. M. Meot-Ner (Mautner) and F. H. Field, J. Am. Chem. Soc. 99, 998 (1977).
56. N. F. Dalleska, K. Honma, and B. P. Armentrout, J. Am. Chem. Soc. 115, 12125 (1993).
57. H. L. Lemberg and F. H. Stillinger, J. Chem. Phys. 62, 1677 (1975).
58. T. A. Weber and F. H. Stillinger, J. Phys. Chem. 86, 1314 (1982).
59. J. J. P. Stewart, J. Comput. Phys. 10, 209 (1989);
60. 10, 221 (1989);
61. 11, 543 (1990).
62. W. S. Benedict, N. Gailar, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956).
63. P. R. Bunker, T. Amano, and V. Spirko, J. Mol. Spectrosc. 107, 208 (1984).
64. V. Spirko and W. P. Kraemer, J. Mol. Spectrosc. 134, 72 (1989).
65. M. D. Newton and N. R. Kestner, Chem. Phys. Lett. 94, 198 (1983).
66. J. A. Odutola and T. R. Dyke, J. Chem. Phys. 72, 5062 (1980).
67. J. D. Cruzan, L. B. Braly, K. Liu, M. G. Brown, J. G. Loeser, and R. J. Saykally, Science 271, 59 (1996).
68. K. Liu, M. G. Brown, J. D. Cruzan, and R. J. Saykally, Science 271, 62 (1996).
69. M. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello, J. Chem. Phys. 103, 150 (1995).
70. R. A. Kucharski and P. J. Rossky, J. Chem. Phys. 82, 5164 (1985).
71. J. Lobaugh and G. A. Voth, J. Chem. Phys. 104, 2056 (1996).