Hydrogen bonding and coordination in normal and supercritical water from x-ray inelastic scattering

Physical Review B - Condensed Matter and Materials Physics

Volumn 76, Issue 24, 2007, Pages

  Sit, Patrick H L ^a   Bellin, Christophe ^b   Barbiellini, Bernardo ^c   Testemale, D ^d   Hazemann, J L ^d   Buslaps, T ^e   Marzari, Nicola ^f   Shukla, Abhay ^b  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^b UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^c NORTHEASTERN UNIVERSITY   (United States)

^d LABORATOIRE DE CRISTALLOGRAPHIE   (France)

^e EUROPEAN SYNCHROTRON RADIATION FACILITY   (France)

^f Massachusetts Institute of Technology Cambridge   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 37249031416     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.76.245413     Document Type: Article

References (41)

1. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Oxford University Press, Oxford, 1969).
2. A. G. Kalinichev, Rev. Mineral. Geochem. RMGECB 1529-6466 42, 83 (2001).
3. Ph. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, H. Ogasawara, L. A. Näslund, T. K. Hirsch, L. Ojamäe, P. Glatzel, L. G. M. Pettersson, and A. Nilsson, Science SCIEAS 0036-8075 10.1126/science.1096205 304, 995 (2004).
4. 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);
5. A. Nilsson, Ph. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, H. Ogasawara, L. Å. Näslund, T. K. Hirsch, L. Ojame, P. Glatzel, and L. G. M. Pettersson, Science SCIEAS 0036-8075 10.1126/science. 1120539 308, 793 (2005);
6. J. D. Smith, C. D. Cappa, B. M. Messer, R. C. Cohen, and R. J. Saykally, Science SCIEAS 0036-8075 10.1126/science.1120539 308, 793 (2005).
7. D. Prendergast and G. Galli, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.215502 96, 215502 (2006).
8. T. Heard-Gordon and M. Johnson, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 10.1073/pnas.0510593103 103, 7973 (2006).
9. A. K. Soper, F. Bruni, and M. A. Ricci, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473030 106, 247 (1997).
10. Ph. Wernet, D. Testemale, J.-L. Hazemann, R. Argoud, P. Glatzel, L. G. M. Pettersson, A. Nilsson, and U. Bergmann, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2064867 123, 154503 (2005).
11. M. Boero, K. Terakura, T. Ikeshoji, C. C. Liew, and M. Parrinello, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1379767 115, 2219 (2001).
12. M. V. Fernández-Serra and E. Artacho, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.016404 96, 016404 (2006).
13. M. Cooper, P. Mijnarends, N. Shiotani, N. Sakai, and A. Bansil, in X-Ray Compton Scattering (Oxford University Press, New York, 2004).
14. 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).
15. T. K. Ghanty, V. N. Staroverov, P. R. Koren, and E. R. Davidson, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja9937019 122, 1210 (2000).
16. S. Ragot, J. M. Gillet, and P. J. Becker, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.235115 65, 235115 (2002).
17. B. Barbiellini and A. Shukla, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.235101 66, 235101 (2002).
18. 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).
19. M. Hakala, K. Nygard, S. Manninen, L. G. M. Pettersson, and K. Hämäläinen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73. 035432 73, 035432 (2006).
20. M. Hakala, K. Nygard, 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).
21. K. Nygard, M. Hakala, S. Manninen, A. Andrejczuk, M. Itou, Y. Sakurai, L. G. M. Pettersson, and K. Hämäläinen, Phys. Rev. E PLEEE8 1063-651X 10.1103/PhysRevE.74.031503 74, 031503 (2006);
22. K. Nygard, M. Hakala, T. Pylkkanen, S. Manninen, T. Buslaps, M. Itou, A. Andrejczuk, and Y. Sakurai, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2723093 126, 154508 (2007).
23. D. Testemale, R. Argoud, O. Geaymond, and J.-L. Hazemann, Rev. Sci. Instrum. RSINAK 0034-6748 10.1063/1.1884188 76, 043905 (2005).
24. R. Car and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471 55, 2471 (1985).
25. 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).
26. D. Marx and J. Hutter, http://www.fz-juelich.de/nic-series/Volume1/marx. pdf
27. J. C. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, and G. Galli, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1630560 120, 300 (2004).
28. E. Schwegler, J. C. Grossman, F. Gygi, and G. Galli, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1782074 121, 5400 (2004).
29. P. H.-L. Sit and N. Marzari, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1908913 122, 204510 (2005).
30. Joost VandeVondele, F. Mohamed, M. Krack, J. Hutter, M. Sprik, and M. Parrinello, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1828433 122, 014515 (2005).
31. M. Allesch, E. Schwegler, F. Gygi, and G. Galli, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1647529 120, 5192 (2004).
32. Our gas phase calculation gives OH distance of 0.98 Å yielding 1.8% elongation from gas phase to ambient condition. This result agrees well with the calculation reported by S. Izvekov and G. A. Voth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1473659 116, 10372 (2002)
33. and P. L. Silvestrelli and M. Parrinello, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479638 111, 3572 (1999).
34. W. J. Lamb, G. A. Hoffman, and J. Jonas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.441097 74, 6875 (1981).
35. K. Yoshida, C. Wakai, N. Matubayasi, and M. Nakahara, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2056542 123, 164506 (2005).
36. A. H. Romero, P. L. Silvestrelli, and M. Parrinello, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1372183 115, 115 (2001).
37. N. Marzari and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.12847 56, 12847 (1997).
38. P. Jedlovszky, J. P. Brodholt, F. Bruni, M. A. Ricci, A. K. Soper, and R. Vallauri, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476282 108, 8528 (1998).
39. R. L. Blumberg, H. E. Stanley, A. Geiger, and P. Mausbach, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.446593 80, 5230 (1984).
40. D. Testemale, M. V. Coulet, J.-L. Hazemann, J.-P. Simon, F. Bley, O. Geaymond, and R. Argoud, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1902923 122, 194505 (2005).
41. S. Baroni, S. de Gironcoli, A. Dal Corso, P. Giannozzi, A. Pasquarello, K. Laasonen, A. Trave, R. Car, N. Marzari, C. Cavazzoni, S. Scandolo, G. Chiarotti, P. Focher, and G. Ballabio, http://www.quantum-espresso.org