Ab initio study of water. II. Liquid structure, electronic and thermodynamic properties over a wide range of temperature and density

Journal of Chemical Physics

Volumn 111, Issue 18, 1999, Pages 8545-8555

  Sato, Hirofumi ^a   Hirata, Fumio ^a  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001371479     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480195     Document Type: Article

References (46)

1. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Clarendon, Oxford, 1969).
2. J. D. Bernal and R. H. Fowler, J. Chem. Phys. 1, 515 (1933).
3. F. Franks, Water: A Comprehensive Treatise (Plenum, New York, 1972).
4. W. E. Thiessen and A. H. Narten, J. Chem. Phys. 77, 2656 (1982).
5. J. A. Pople, Proc. R. Soc. London, Ser. A 205, 163 (1951).
6. O. Y. Samoilov, Structure of Aqueous Electrolyte Solutions and the Hydration of Ions (Consultants Bureau, New York, 1965).
7. G. Némethy and H. A. Scheraga, J. Chem. Phys. 36, 3382 (1962); 41, 680 (1964).
8. G. Némethy and H. A. Scheraga, J. Chem. Phys. 36, 3382 (1962); 41, 680 (1964).
9. I. Omine and H. Tanaka, Chem. Rev. 93, 2545 (1993).
10. A. Ben-Naim, J. Chem. Phys. 52, 5531 (1970); 54, 3682 (1971).
11. A. Ben-Naim, J. Chem. Phys. 52, 5531 (1970); 54, 3682 (1971).
12. F. Hirata, Bull. Chem. Soc. Jpn. 50, 1032 (1977).
13. B. M. Pettitt and P. J. Rossky, J. Chem. Phys. 77, 1451 (1982).
14. G. N. Patey and S. L. Carnie, J. Chem. Phys. 78, 5183 (1983): 79, 4468 (1983).
15. G. N. Patey and S. L. Carnie, J. Chem. Phys. 78, 5183 (1983): 79, 4468 (1983).
16. T. Ichiye and A. D. J. Haymet, J. Chem. Phys. 89, 4315 (1988); 93, 8954 (1990).
17. T. Ichiye and A. D. J. Haymet, J. Chem. Phys. 89, 4315 (1988); 93, 8954 (1990).
18. F. Hirata, Bull. Chem. Soc. Jpn. 71, 1483 (1998).
19. N. Matubayasi, C. Wakai, and M. Nakahara, Phys. Rev. Lett. 78, 2573 (1997); J. Chem. Phys. 107, 9133 (1997).
20. N. Matubayasi, C. Wakai, and M. Nakahara, Phys. Rev. Lett. 78, 2573 (1997); J. Chem. Phys. 107, 9133 (1997).
21. K. Yamanaka, T. Yamaguchi, and H. Wakita, J. Chem. Phys. 101, 9830 (1994).
22. T. Radnai and H. Ohtaki, Mol. Phys. 87, 103 (1996).
23. A. K. Soper, F. Bruni, and M. A. Ricci, J. Chem. Phys. 106, 247 (1997); P. Postorino, R. H. Tromp, M.-A. Ricci, A. K. Soper, and G. W. Neilson, Nature (London) 366, 668 (1993).
24. A. K. Soper, F. Bruni, and M. A. Ricci, J. Chem. Phys. 106, 247 (1997); P. Postorino, R. H. Tromp, M.-A. Ricci, A. K. Soper, and G. W. Neilson, Nature (London) 366, 668 (1993).
25. R. D. Mountain, J. Chem. Phys. 103, 3084 (1995); 90, 1866 (1989).
26. R. D. Mountain, J. Chem. Phys. 103, 3084 (1995); 90, 1866 (1989).
27. E. S. Fois, M. Sprik, and M. Parrinello, Chem. Phys. Lett. 223, 411 (1994).
28. L. X. Dang, J. Phys. Chem. B 102, 620 (1998).
29. T. I. Mizan, P. E. Savage, and R. M. Ziff, J. Phys. Chem. 98, 13067 (1994).
30. N. Yoshii, H. Yoshie, S. Miura, and S. Okazaki, J. Chem. Phys. 109, 4873 (1998).
31. N. Matsubayashi, C. Wakai, and M. Nakahara, J. Chem. Phys. 110, 8000 (1999).
32. M. Nakahara, T. Yamaguchi, and H. Ohtaki, Recent. Res. Devel. Phys. Chem. 1, 17 (1997).
33. S. Maw, H. Sato, S. Ten-no, and F. Hirata, Chem. Phys. Lett. 276, 20 (1997).
34. N. Dorsey, Properties of Ordinary Water-Substance (Hafner, New York, 1968).
35. S. Ten-no, F. Hirata, and S. Kato, J. Chem. Phys. 100, 7443 (1994): Chem. Phys. Lett. 214, 391 (1993) H. Sato, F. Hirata, and S. Kato, J. Chem. Phys. 105, 1546 (1996).
36. S. Ten-no, F. Hirata, and S. Kato, J. Chem. Phys. 100, 7443 (1994): Chem. Phys. Lett. 214, 391 (1993) H. Sato, F. Hirata, and S. Kato, J. Chem. Phys. 105, 1546 (1996).
37. S. Ten-no, F. Hirata, and S. Kato, J. Chem. Phys. 100, 7443 (1994): Chem. Phys. Lett. 214, 391 (1993) H. Sato, F. Hirata, and S. Kato, J. Chem. Phys. 105, 1546 (1996).
38. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
39. W. L. Jorgensen, J. Am. Chem. Soc. 103, 335 (1981); W. L. Jorgensen and J. Tirado-Rives, ibid. 110, 1657 (1988).
40. W. L. Jorgensen, J. Am. Chem. Soc. 103, 335 (1981); W. L. Jorgensen and J. Tirado-Rives, ibid. 110, 1657 (1988).
41. F. Hirata, P. Redfern, and R. M. Levy, Int. J. Quantum Chem., Quantum Biol. Symp. 15, 179 (1988).
42. P. T. Cummings, D. E. Sullivan, and C. G. Gray, J. Phys. A 14, 1483 (1981) C. S. Hsu, D. Chandler, and L. J. Lowden, Chem. Phys. 14, 213 (1976).
43. P. T. Cummings, D. E. Sullivan, and C. G. Gray, J. Phys. A 14, 1483 (1981) C. S. Hsu, D. Chandler, and L. J. Lowden, Chem. Phys. 14, 213 (1976).
44. J. K. Gregory, D. C. Clary, K. Liu, M. G. Brown, and R. J. Saykally, Science 275, 814 (1997).
45. A. Kovalenko and F. Hirata (unpublished).
46. I. Ohmine, J. Phys. Chem. 99, 6767 (1995).