Compton scattering study of water versus ice Ih: Intra- and intermolecular structure

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volumn 74, Issue 3, 2006, Pages

  Nygard K ^a   Hakala, M ^a   Manninen, S ^a   Andrejczuk, A ^b   Itou, M ^b   Sakurai, Y ^b   Pettersson, L G M ^c   Hamalainen K ^a  

^a UNIVERSITY OF HELSINKI   (Finland)

^b JAPAN SYNCHROTRON RADIATION RESEARCH INSTITUTE   (Japan)

^c STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CONSTRAINT THEORY; DATA ACQUISITION; HYDROGEN BONDS; PROBABILITY DENSITY FUNCTION; STATISTICAL METHODS; SYNCHROTRON RADIATION;

ANGULAR DISTORTIONS; COMPTON SCATTERING; GEOMETRIC CORRELATION; INTERMOLECULAR STRUCTURE;

POLYCRYSTALLINE MATERIALS;

EID: 33749367366     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.74.031503     Document Type: Article

References (49)

1. A. K. Soper, F. Bruni, and M. A. Ricci, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473030 106, 247 (1997).
2. A. K. Soper, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/17/45/012 17, S3273 (2005).
3. T. Head-Gordon and G. Hura, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr0006831 102, 2651 (2002).
4. C. J. Fecko, J. D. Eaves, J. J. Loparo, A. Tokmakoff, and P. L. Geissler, Science SCIEAS 0036-8075 10.1126/science.1087251 301, 1698 (2003).
5. Ph. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, H. Ogasawara, L. Å.. Näslund, T. K. Hirsch, L. Ojamäe, P. Glatzel, Science SCIEAS 0036-8075 10.1126/science.1096205 304, 995 (2004).
6. J. D. Smith, C. D. Cappa, K. R. Wilson, B. M. Messer, R. C. Cohen, and R. J. Saykally, Science SCIEAS 0036-8075 10.1126/science.1102560 306, 851 (2004).
7. A. Nilsson, Ph. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, H. Ogasawara, L.-Å. Näslund, T. K. Hirsch, L. Ojamäe, Science SCIEAS 0036-8075 308, 793a (2005).
8. J. D. Smith, C. D. Cappa, B. M. Messer, R. C. Cohen, and R. J. Saykally, Science SCIEAS 0036-8075 308, 793b (2005).
9. Th. Steiner and W. Saenger, Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 0108-7681 10.1107/S0108768193011966 50, 348 (1994).
10. Y. Y. Efimov, Russ. Chem. Bull. RCBUEY 1066-5285 52, 249 (2003).
11. H. F. J. Savage and J. L. Finney, Nature (London) NATUAS 0028-0836 10.1038/322717a0 322, 717 (1986).
12. C. Blaas, J. Redinger, S. Manninen, V. Honkimäki, K. Hämäläinen, and P. Suortti, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.75.1984 75, 1984 (1995).
13. Y. Sakurai, Y. Tanaka, A. Bansil, S. Kaprzyk, A. T. Stewart, Y. Nagashima, T. Hyodo, S. Nanao, H. Kawata, and N. Shiotani, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.74.2252 74, 2252 (1995).
14. K. Nygård, S. Huotari, K. Hämäläinen, S. Manninen, T. Buslaps, N. H. Babu, M. Kambara, and D. A. Cardwell, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.020501 69, 020501 (R) (2004).
15. M. Hakala, S. Huotari, K. Hämäläinen, S. Manninen, Ph. Wernet, A. Nilsson, and L. G. M. Pettersson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.125413 70, 125413 (2004).
16. M. Hakala, K. Nygård, S. Manninen, L. G. M. Pettersson, and K. Hämäläinen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.035432 73, 035432 (2006).
17. K. Nygård, M. Hakala, S. Manninen, K. Hämäläinen, M. Itou, A. Andrejczuk, and Y. Sakurai, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.024208 73, 024208 (2006).
18. M. Hakala, K. Nygård, S. Manninen, S. Huotari, T. Buslaps, A. Nilsson, L. G. M. Pettersson, and K. Hämäläinen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2273627 125, 084504 (2006).
19. K. Modig, B. G. Pfrommer, and B. Halle, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.075502 90, 075502 (2003).
20. T. S. Pennanen, J. Vaara, P. Lantto, A. J. Sillanpää, K. Laasonen, and J. Jokisaari, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ ja048049i 126, 11093 (2004).
21. The simulations of Ref. were performed with the FINGER-code, which has mainly been developed at the Helsinki University of Technology, Espoo, Finland. It is based largely on techniques presented in the paper by K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.10142 47, 10142 (1993).
22. M. J. Cooper, Rep. Prog. Phys. RPPHAG 0034-4885 10.1088/0034-4885/48/4/001 48, 415 (1985).
23. M. J. Cooper, P. E. Mijnarends, N. Shiotani, N. Sakai, and, A. Bansil, eds., X-Ray Compton Scattering (Oxford University Press, Oxford, 2004).
24. E. D. Isaacs, A. Shukla, P. M. Platzman, D. R. Hamann, B. Barbiellini, and C. A. Tulk, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.600 82, 600 (1999).
25. T. Ghanty, V. N. Staroverov, P. R. Koren, and E. R. Davidson, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja9937019 122, 1210 (2000).
26. A. H. Romero, P. L. Silvestrelli, and M. Parrinello, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1372183 115, 115 (2001).
27. S. Ragot, J.-M. Gillet, and P. J. Becker, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.235115 65, 235115 (2002).
28. B. Barbiellini and A. Shukla, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.235101 66, 235101 (2002).
29. M. Sprik, J. Hutter, and M. Parrinello, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.471957 105, 1142 (1996).
30. P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
31. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140.A1133 140, A1133 (1965).
32. K. Hermann, L. G. M. Pettersson, M. E. Casida, C. Daul, A. Goursot, A. Koester, E. Proynov, A. St-Amant, D. R. Salahub, V. Carravetta, H. Duarte, N. Godbout, J. Guan, C. Jamorski, M. Leboeuf, V. Malkin, O. Malkina, M. Nyberg, L. Pedocchi, F. Sim, L. Triguero, and A. Vela, StoBe-deMon version 1.0. StoBe Software (2002).
33. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1999).
34. B. Hammer, L. B. Hansen, and J. K. Norskov, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.7413 59, 7413 (1999).
35. S. Huzinaga, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1696113 42, 1293 (1965).
36. T. Pylkkänen and M. Hakala (unpublished).
37. Y. Sakurai, J. Synchrotron Radiat. JSYRES 0909-0495 10.1107/S0909049598002088 5, 208 (1998).
38. P. Holm, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.37.3706 37, 3706 (1988).
39. K. Ichikawa, Y. Kameda, T. Yamaguchi, H. Wakita, and M. Misawa, Mol. Phys. MOPHAM 0026-8976 10.1080/00268979100101071 73, 79 (1991).
40. M. A. Floriano, D. D. Klug, E. Whalley, E. C. Svensson, V. F. Sears, and E. D. Hallman, Nature (London) NATUAS 0028-0836 10.1038/329821a0 329, 821 (1987).
41. K. Röttger, A. Endriss, J. Ihringer, S. Doyle, and W. F. Kuhs, Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 0108-7681 10.1107/S0108768194004933 50, 644 (1994).
42. A. G. Császár, G. Czakó, T. Furtenbacher, J. Tennyson, V. Szalay, S. V. Shirin, N. F. Zobov, and O. L. Polyansky, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1924506 122, 214305 (2005).
43. B. Chen, I. Ivanov, M. L. Klein, and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.215503 91, 215503 (2003).
44. B. Hetényi, F. De Angelis, P. Giannozzi, and R. Car, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1703526 120, 8632 (2004).
45. V. F. Petrenko and R. W. Whitworth, Physics of Ice (Oxford University Press, Oxford, 1999).
46. S. B. Dugdale and T. Jarlborg, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(97)10112-0 105, 283 (1998).
47. C. Sternemann, G. Döring, C. Wittkop, W. Schülke, A. Shukla, T. Buslaps, and P. Suortti, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/S0022-3697(99)00321-2 61, 379 (2000).
48. K. Nygård, M. Hakala, S. Manninen, and K. Hämäläinen (unpublished).
49. J.-L. Kuo, M. L. Klein, and W. F. Kuhs, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2036971 123, 134505 (2005).