A multistate empirical valence bond approach to a polarizable and flexible water model

Journal of Physical Chemistry B

Volumn 105, Issue 28, 2001, Pages 6628-6637

  Lefohn, Aaron E ^a   Ovchinnikov, M ^a   Voth, Gregory A ^a  

^a UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH;

CHEMICAL BONDS; DIFFUSION; MATHEMATICAL MODELS; PERMITTIVITY; POLARIZATION; WATER;

MOLECULAR STRUCTURE;

EID: 0035913514     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp010103j     Document Type: Article

References (48)

1. Toukan, K.; Rahman, A. Phys. Rep. B 1985, 31, 2643.
2. Dang, L.X.; Pettitt, B.M. J. Chem. Phys. 1987, 91, 3349.
3. Rick, S.W.; Stuart, S.J.; Berne, B.J. J. Chem. Phys. 1994, 101, 6141.
4. Borgis, D.; Staib, A. Chem. Phys. Lett. 1995, 238, 187.
5. Bursulaya, B.D.; Kim, H.J. J. Chem. Phys. 1998, 108, 3277.
6. Sprik, M.; Klein, M.L. J. Chem. Phys. 1988, 89, 7556.
7. Sprik, M. J. Phys. Chem. 1991, 95, 2283.
8. Zhu, S.B.; Yao, S.; Zhu, J.B.; Singh, S.; Robinson, G.W. J. Phys. Chem. 1991, 95, 6211.
9. Zhu, S.-B.; Singh, S.; Robinson, G.W. J. Chem. Phys. 1991, 95, 2791.
10. Stillinger, F.H. J. Chem. Phys. 1979, 71, 1647.
11. Stillinger, F.H.; David, C.W. J. Chem. Phys. 1978, 69, 1473.
12. Corongiu, G.; Clementi, E. J. Chem. Phys. 1993, 98, 4984.
13. Schmitt, U.; Voth, G.A. J. Phys. Chem. 1998, 102, 5547.
14. Schmitt, U.W.; Voth, G.A. J. Chem. Phys. 1999, 111, 9361.
15. Vuilleumier, R.; Borgis, D. J. Mol. Struct. 1998, 436, 555.
16. Koji, A.; Hynes, J.T. Adv. Chem. Phys. 1999, 110, 381.
17. Mulliken, R. J. Chim. Phys. 1964, 61.
18. Warshel, A.; Weiss, R. J. Am. Chem. Soc. 1980, 102, 6218.
19. Chang, Y.; Miller, W. J. Phys. Chem. 1990, 94, 5884.
20. Rick, S.W.; Cachau, R.E. J. Chem. Phys. 2000, 112, 5230.
21. Bursulaya, B.D.; Jeon, J.; Zichi, D.A.; Kim, H.J. J. Chem. Phys. 1998, 108, 3286.
22. Bursulaya, B.D.; Kim, H.J. J. Chem. Phys. 1998, 109, 4911.
23. Bursulaya, B.D.; Kim, H.J. J. Chem. Phys. 1999, 110, 9646.
24. Bursulaya, B.D.; Kim, H.J. J. Chem. Phys. 1999, 110, 9565.
25. Shepard, A.C.; Beers, Y.; Klein, G.P.; Rothman, L.S. J. Chem. Phys. 1973, 59, 2254.
26. Murphy, W.F. J. Phys. Chem. 1977, 67, 5877.
27. Allen, M.P.; Tildesley, D.J. Computer Simulation of Liquids; Oxford University Press: New York, 1987.
28. Ewald, P. Ann. Phys. 1921, 64, 253.
29. Leeuw, S.W.D.; Perram, J.W.; Smith, E.R. Proc. R. Soc. London 1983, 388, 177.
30. Soper, A.K. Chem. Phys. 2000, 258, 121-137.
31. Lobaugh, J.; Voth, G.A. J. Chem. Phys. 1997, 106, 2400.
32. Neumann, M.; Steinhauser, O. Chem. Phys. Lett 1984, 106, 563.
33. Wei, D.; Patey, G.N. Phys. Rev. A 1992, 46, 7783.
34. Kusalik, P.G.; Mandy, M.E.; Svishchev, I.M. J. Chem. Phys. 1994, 100, 7655-7664.
35. Bader, J.S.; Cortis, C.M.; Berne, B.J. J. Chem. Phys. 1997, 106, 2372.
36. Reimers, J.R.; Watts, R.O. Chem. Phys. 1984, 91, 201-223.
37. Reimers, J.R.; Watts, R.O. Chem. Phys. Lett. 1983, 94, 222-226.
38. Belle, D.V.; Frieyen, M.; Lippens, G.; Wodak, S. J. Mol. Phys. 1992, 77, 239-255.
39. Mahoney, M.W.; Jorgensen, W.L. J. Chem. Phys. 2000, 112, 8910.
40. Benedict, W.S.; Gailar, N.; Plyler, E.K. J. Chem. Phys. 1965, 24, 1139.
41. Odutola, J.A.; Dyke, T.R. J. Chem. Phys. 1980, 72, 5062.
42. Jorgensen, W.L.; Chandrasekhar, J.; Madura, J.; Impey, R.W.; Klein, M.L. J. Chem. Phys. 1983, 79, 926.
43. Coulson, C.A.; Eisenburg, D. Proc. R. Soc. London Sen A 1966, 291, 454.
44. Ichikawa, K.; Kameda, Y.; Yamaguchi, T.; Wakita, H. Mol. Phys. 1991, 73, 74.
45. Buckingham, A.D. Proc. R. Soc. London Ser. A 1956, 238, 235.
46. Krynicki, K.; Green, C.D.; Sawyer, D.W. Discuss. Faraday Soc. 1978, 66, 199.
47. Benedict, W.S.; Gailar, N.; Plyler, E.K. J. Chem. Phys. 1956, 24, 1139.
48. Bayly, J.G.; Kartha, V.B.; Stevens, W.H. Infrared Phys. 1963, 3, 211.