Ab initio study of water: Self-consistent determination of electronic structure and liquid state properties

Chemical Physics Letters

Volumn 276, Issue 1-2, 1997, Pages 20-25

  Maw, Sarah ^a   Sato, Hirofumi ^b   Ten no, Seiichiro ^b   Hirata, Fumio ^b  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031565698     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(97)88029-3     Document Type: Article

References (36)

1. Franks F. Water: A Comprehensive Treatise. Vol. 1:1972;Plenum, New York.
2. Robinson G.W., Zhu S.B., Singh S., Evans M.W. Water in Biology, Chemistry and Physics. 1996;World Scientific.
3. Rahman A., Stillinger F.H. J. Chem. Phys. 55:1971;3336.
4. Jorgensen W.L. J. Am. Chem. Soc. 103:1981;335.
5. Jorgensen W.L., Chandrasekhar J., Madura J., Impey R.W., Klein M.L. J. Chem. Phys. 79:1983;926.
6. Berendsen H.J.C., Postma J.P.M., van Gunstern E.F., Hermans J. Pullman B. Intermolecular Forces. 1981;Reidel, Dordrecht.
7. Matsuoka O., Clementi E., Yoshimine M. J. Chem. Phys. 64:1976;1351.
8. Pettitt M., Rossky P.J. J. Chem. Phys. 77:1982;1452.
9. Carnie G.P. J. Chem. Phys. 78:1983;5183.
10. Ichie T., Haymet A. J. Chem. Phys. 89:1988;4315.
11. Jorgensen W.L. J. Am. Chem. Soc. 101:1978;2011.
12. Nakahara M., Yamaguchi T., Ohtaki H. Recent Res. Devel. in Phys. Chem. 1:1997;17.
13. Rick S.W., Stuart S.J., Berne B.J. J. Chem. Phys. 101:1994;6141.
14. Car R., Parrinello M. Phys. Rev. Lett. 55:1985;2471.
15. Lassonen K., Spirk M., Parrinello M. J. Chem. Phys. 99:1993;9080.
16. Chandler D., Andersen H.C. J. Chem. Phys. 57:1972;1930.
17. Hirata F., Rossky P.J. Chem. Phys. Lett. 84:1981;329.
18. Ten-no S., Hirata F., Kato S. Chem. Phys. Lett. 214:1993;391.
19. Ten-no S., Hirata F., Kato S. J. Chem. Phys. 100:1994;7443.
20. Kawata M., Ten-no S., Kato S., Hirata F. Chem. Phys. 203:1996;53.
21. Kawata M., Ten-no S., Kato S., Hirata F. J. Phys. Chem. 100:1996;1111.
22. Sato H., Hirata F., Kato S. J. Chem. Phys. 105:1996;1564.
23. Pulay P. Chem. Phys. Lett. 73:1980;393.
24. Scuseria G.E., Lee T.J., Schaefer H.F. III. Chem. Phys. Lett. 130:1986;236.
25. S. Ten-no, unpublished work.
26. Huzinaga S. J. Chem. Phys. 42:1965;1293.
27. Szabo A., Ostlund N.S. Modern Quantum Chemistry: Introduction to Advanced Electronic structure Theory. 1982;Macmillan.
28. Hirata F., Levy R.M. J. Phys. Chem. 91:1987;4788.
29. Hirata F., Levy R.M. International J. Quantum Chem. 15:1988;179.
30. McQurrie D. Statistical Mechanics. 1976;Harper and Row, New York.
31. Eisenberg D., Kauzmann W. The Structure and Properties of Water. 1969;Oxford, London.
32. Singer S.J., Chandler D. Mol. Phys. 55:1985;621.
33. Zicky D.A., Rossky P.J. J. Chem. Phys. 84:1986;1712.
34. Feller D., Boyle C.M., Davidson E.R. J. Chem. Phys. 86:1987;3424.
35. Guissani Y., Guillot B. J. Chem. Phys. 98:1993;8221.
36. Thiessen W.E., Narten A.H. J. Chem. Phys. 77:1982;2656.