Temperature-Dependent Hydrogen-Bond Geometry in Liquid Water

Physical Review Letters

Volumn 90, Issue 7, 2003, Pages 4-

  Modig, Kristofer ^a   Pfrommer, Bernd G ^b   Halle, Bertil ^a  

^a LUND UNIVERSITY   (Sweden)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

WATER;

CHEMISTRY; HYDROGEN BOND; TEMPERATURE;

HYDROGEN BONDING; TEMPERATURE; WATER;

ANISOTROPY; CALCULATIONS; ELECTRONIC DENSITY OF STATES; HYDROGEN BONDS; MAGNETIC FIELD EFFECTS; MAGNETIC MOMENTS; MAGNETIC SHIELDING; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; PROTONS; THERMAL EFFECTS;

DISTRIBUTION FUNCTIONS; HYDROGEN BOND GEOMETRY; HYDROGEN BOND NETWORK; PROTON MAGNETIC SHIELDING TENSOR; STRUCTURAL MODELS; THERMAL DISORDER;

WATER;

EID: 0942287516     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.90.075502     Document Type: Article

References (32)

1. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Clarendon Press, Oxford, 1969).
2. F.H. Stillinger, Science 209, 451 (1980).
3. O. Mishima and H.E. Stanley, Nature (London)10.1038/24540 396, 329 (1998).
4. N.T. Southall, K.A. Dill, and A.D.J. Haymet, J. Phys. Chem. B10.1021/jp015514e 106, 521 (2002).
5. A.H. Narten and H.A. Levy, J. Chem. Phys.JCPSA6 55, 2263 (1971).
6. I.P. Gibson and J.C. Dore, Mol. Phys. 48, 1019 (1983).
7. L. Bosio, S.-H. Chen, and J. Teixeira, Phys. Rev. A10.1103/PhysRevA.27.1468 27, 1468 (1983).
8. A.K. Soper and M.G. Phillips, Chem. Phys.CMPHC210.1016/0301-0104(86)85058-3 107, 47 (1986).
9. A.K. Soper, Chem. Phys.CMPHC210.1016/S0301-0104(00)00179-8 258, 121 (2000).
10. J.C. Dore, M.A.M. Sufi, and M.-C. Bellisent-Funnel, Phys. Chem. Chem. Phys.10.1039/a909322b 2, 1599 (2000).
11. I.M. Svishchev and P.G. Kusalik, J. Chem. Phys.JCPSA610.1063/1.465158 99, 3049 (1993).
12. M.W. Mahoney and W.L. Jorgensen, J. Chem. Phys.JCPSA610.1063/1.1418243 115, 10?758 (2001).
13. S.W. Benson and E.D. Siebert, J. Am. Chem. Soc. 114, 4269 (1992).
14. R.C. Dougherty and L.N. Howard, J. Chem. Phys.JCPSA610.1063/1.477344 109, 7379 (1998).
15. J. Urquidi, S. Singh, C.H. Cho, and G.W. Robinson, Phys. Rev. Lett.10.1103/PhysRevLett.83.2348 83, 2348 (1999).
16. H. Tanaka, J. Chem. Phys.JCPSA610.1063/1.480609 112, 799 (2000).
17. E.D. Becker, in Encyclopedia of Nuclear Magnetic Resonance, edited by D.M. Grant and R.K. Harris (Wiley, Chichester, 1996), p.�2409.
18. R. Ditchfield, J. Chem. Phys.JCPSA6 65, 3123 (1976).
19. B.G. Pfrommer, F. Mauri, and S.G. Louie, J. Am. Chem. Soc.10.1021/ja991961k 122, 123 (2000).
20. K. Modig and B. Halle, J. Am. Chem. Soc.10.1021/ja026981s 124, 12?031 (2002).
21. A. Pines, D.J. Ruben, S. Vega, and M. Mehring, Phys. Rev. Lett.10.1103/PhysRevLett.36.110 36, 110 (1976).
22. L.M. Ryan, R.C. Wilson, and B.C. Gerstein, Chem. Phys. Lett.10.1016/0009-2614(77)80555-1 52, 341 (1977).
23. W.G. Schneider, H.J. Bernstein, and J.A. Pople, J. Chem. Phys.JCPSA6 28, 601 (1958).
24. J.C. Hindman, J. Chem. Phys.JCPSA6 44, 4582 (1966).
25. I.M. Svishchev and V.V. Goncharov, Zh. Strukt. Khim. 31, 66 (1990).
26. A. Abragam, The Principles of Nuclear Magnetism (Clarendon Press, Oxford, 1961).
27. F. Mauri, B.G. Pfrommer, and S.G. Louie, Phys. Rev. Lett.10.1103/PhysRevLett.77.5300 77, 5300 (1996).
28. D. Sebastiani and M. Parrinello, J. Phys. Chem. A10.1021/jp002807j 105, 1951 (2001).
29. M. Sprik, J. Hutter, and M. Parrinello, J. Chem. Phys.JCPSA610.1063/1.471957 105, 1142 (1996).
30. P.L. Silvestrelli and M. Parrinello, J. Chem. Phys.JCPSA610.1063/1.479638 111, 3572 (1999).
31. K. Ichikawa, Y. Kameda, T. Yamaguchi, H. Wakita, and M. Misawa, Mol. Phys. 73, 79 (1991).
32. N. Yoshii, H. Yoshie, S. Miura, and S. Okazaki, J. Chem. Phys.JCPSA610.1063/1.477098 109, 4873 (1998).