Oxygen-oxygen correlations in liquid water: Addressing the discrepancy between diffraction and extended x-ray absorption fine-structure using a novel multiple-data set fitting technique

Journal of Chemical Physics

Volumn 132, Issue 10, 2010, Pages

  Wikfeldt, Kjartan Thor ^a   Leetmaa, Mikael ^a   MacE, Amber ^a   Nilsson, Anders ^a,b   Pettersson, Lars G M ^a  

^a ALBANOVA UNIVERSITY CENTER   (Sweden)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DATA SETS; DISORDERED MATERIALS; EXAFS; EXAFS DATA; EXTENDED X-RAY ABSORPTION FINE STRUCTURES; FITTING TECHNIQUES; FOCUSING EFFECT; LIQUID WATER; MANY-BODY; MULTIPLE DATA; PAIR CORRELATION FUNCTIONS; PRECOMPUTING; REAL-SPACE; REVERSE MONTE CARLO; STRUCTURAL DISORDERS; STRUCTURE MODELING; WATER CLUSTER;

LIQUIDS; OXYGEN; WATER ABSORPTION; X RAY ABSORPTION;

HYDROGEN BONDS;

EID: 77949607233     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3330752     Document Type: Article

References (51)

1. A. K. Soper, Mol. Phys. MOPHAM 0026-8976 99, 1503 (2001). 10.1080/00268970110056889 (Pubitemid 35227804)
2. A. H. Narten and H. A. Levy, Science SCIEAS 0036-8075 165, 447 (1969). 10.1126/science.165.3892.447
3. M. Leetmaa, K. T. Wikfeldt, M. P. Ljungberg, M. Odelius, J. Swenson, A. Nilsson, and L. G. M. Pettersson, J. Chem. Phys. JCPSA6 0021-9606 129, 084502 (2008). 10.1063/1.2968550
4. G. Hura, J. M. Sorenson, R. M. Glaeser, and T. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 113, 9140 (2000). 10.1063/1.1319614
5. A. K. Soper, Chem. Phys. CMPHC2 0301-0104 258, 121 (2000). 10.1016/S0301-0104(00)00179-8
6. A. K. Soper, J. Phys. Condens. Matter JCOMEL 0953-8984 19, 335206 (2007). 10.1088/0953-8984/19/33/335206 (Pubitemid 47168257)
7. L. Pusztai, Phys. Rev. B PRBMDO 0163-1829 60, 11851 (1999). 10.1103/PhysRevB.60.11851
8. S. Myneni, Y. Luo, L. Å. Näslund, M. Cavalleri, L. Ojamäe, H. Ogasawara, A. Pelmenschikov, Ph. Wernet, P. Väterlein, C. Heske, Z. Hussain, L. G. M. Pettersson, and A. Nilsson, J. Phys. Condens. Matter JCOMEL 0953-8984 14, L213 (2002). 10.1088/0953-8984/14/8/106 (Pubitemid 34221041)
9. Ph. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, H. Ogasawara, L. Å. Näslund, T. K. Hirsch, L. Ojamäe, P. Glatzel, L. G. M. Pettersson, and A. Nilsson, Science SCIEAS 0036-8075 304, 995 (2004). 10.1126/science.1096205 (Pubitemid 38638094)
10. T. Tokushima, Y. Harada, O. Takahashi, Y. Senba, H. Ohashi, L. G. M. Pettersson, A. Nilsson, and S. Shin, Chem. Phys. Lett. CHPLBC 0009-2614 460, 387 (2008). 10.1016/j.cplett.2008.04.077
11. C. Huang, K. T. Wikfeldt, T. Tokushima, D. Nordlund, Y. Harada, U. Bergmann, M. Niebuhr, T. M. Weiss, Y. Horikawa, M. Leetmaa, M. P. Ljungberg, O. Takahashi, A. Lenz, L. Ojamäe, A. P. Lyubartsev, S. Shin, L. G. M. Pettersson, and A. Nilsson, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 106, 15214 (2009). 10.1073/pnas.0904743106
12. K. T. Wikfeldt, M. Leetmaa, M. P. Ljungberg, A. Nilsson, and L. G. M. Pettersson, J. Phys. Chem. B JPCBFK 1089-5647 113, 6246 (2009). 10.1021/jp9007619
13. A. K. Soper, J. Phys. Condens. Matter JCOMEL 0953-8984 17, S3273 (2005). 10.1088/0953-8984/17/45/012
14. T. Head-Gordon and G. Hura, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 102, 2651 (2002). 10.1021/cr0006831 (Pubitemid 35377628)
15. G. Hura, D. Russo, R. M. Glaeser, T. Head-Gordon, M. Krack, and M. Parrinello, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 5, 1981 (2003). 10.1039/b301481a
16. L. Pusztai, O. Pizio, and S. Sokolowski, J. Chem. Phys. JCPSA6 0021-9606 129, 184103 (2008). 10.1063/1.2976578
17. D. T. Bowron, M. H. Krisch, A. C. Barnes, J. L. Finney, A. Kaprolat, and M. Lorenzen, Phys. Rev. B 62, R9223 (2000). 10.1103/PhysRevB.62.R9223
18. A. K. Soper, Chem. Phys. CMPHC2 0301-0104 202, 295 (1996). 10.1016/0301-0104(95)00357-6 (Pubitemid 126021878)
19. R. L. McGreevy and L. Pusztai, Mol. Simul. MOSIEA 0892-7022 1, 359 (1988). 10.1080/08927028808080958
20. L. Fu, A. Bienenstock, and S. Brennan, J. Chem. Phys. JCPSA6 0021-9606 131, 234702 (2009). 10.1063/1.3273874
21. U. Bergmann, A. Di Cicco, Ph. Wernet, E. Principi, P. Glatzel, and A. Nilsson, J. Chem. Phys. JCPSA6 0021-9606 127, 174504 (2007). 10.1063/1.2784123 (Pubitemid 350080954)
22. U. Bergmann, A. Di Cicco, Ph. Wernet, E. Principi, P. Glatzel, and A. Nilsson, J. Chem. Phys. JCPSA6 0021-9606 128, 089902 (2008). 10.1063/1.2828190
23. A. Filipponi, A. Di Cicco, T. A. Tyson, and C. R. Natoli, Solid State Commun. SSCOA4 0038-1098 78, 265 (1991). 10.1016/0038-1098(91)90194-Z
24. H. A. Stern and B. J. Berne, J. Chem. Phys. JCPSA6 0021-9606 115, 7622 (2001). 10.1063/1.1407287
25. M. Leetmaa, K. T. Wikfeldt, and L. G. M. Pettersson, J. Phys. Condens. Matter JCOMEL 0953-8984 22, 135001 (2009). 10.1088/0953-8984/22/13/135001
26. S. J. Gurman and R. L. McGreevy, J. Phys. Condens. Matter JCOMEL 0953-8984 2, 9463 (1990). 10.1088/0953-8984/2/48/001
27. O. Gereben, P. Jóvári, L. Temleitner, L. Pusztai, and J. Optoelectron, Adv. Mater. (Weinheim, Ger.) ADVMEW 0935-9648 9, 3021 (2007).
28. A. Di Cicco and A. Trapananti, J. Phys. Condens. Matter JCOMEL 0953-8984 17, S135 (2005). 10.1088/0953-8984/17/5/014
29. A. Di Cicco, A. Trapananti, S. Faggioni, and A. Filipponi, Phys. Rev. Lett. PRLTAO 0031-9007 91, 135505 (2003). 10.1103/PhysRevLett.91.135505
30. A. L. Ankudinov, B. Ravel, J. J. Rehr, and S. D. Conradson, Phys. Rev. B PRBMDO 0163-1829 58, 7565 (1998). 10.1103/PhysRevB.58.7565
31. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. JPCHAX 0022-3654 91, 6269 (1987). 10.1021/j100308a038
32. B. Chen, J. H. Xing, and J. I. Siepmann, J. Phys. Chem. B JPCBFK 1089-5647 104, 2391 (2000). 10.1021/jp993687m
33. G. S. Fanourgakis, G. K. Schenter, and S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 125, 141102 (2006). 10.1063/1.2358137 (Pubitemid 44570765)
34. E. R. Batista, S. S. Xantheas, and H. Jónsson, J. Chem. Phys. JCPSA6 0021-9606 112, 3285 (2000). 10.1063/1.480912
35. L. Hedin and S. Lundqvist, Solid State Phys. SSPHAE 0081-1947 23, 1 (1969). 10.1016/S0081-1947(08)60615-3
36. M. Leetmaa, M. P. Ljungberg, A. P. Lyubartsev, A. Nilsson, and L. G. M. Pettersson, " Theoretical approximations to x-ray absorption spectroscopy of liquid water and ice.," J. Electron Spectrosc. Relat. Phenom. JESRAW 0368-2048 (in press), available online at 10.1016/j.elspec.2010.02.004.
37. C. McBride, C. Vega, E. G. Noya, R. Ramirez, and L. M. Sese, J. Chem. Phys. JCPSA6 0021-9606 131, 024506 (2009). 10.1063/1.3175694
38. G. Ruocco, M. Sampoli, and R. Vallauri, J. Chem. Phys. JCPSA6 0021-9606 96, 6167 (1992). 10.1063/1.462889
39. J. R. Errington and P. G. Debenedetti, Nature (London) NATUAS 0028-0836 409, 318 (2001). 10.1038/35053024 (Pubitemid 32151231)
40. P. -L. Chau and A. J. Hardwick, Mol. Phys. MOPHAM 0026-8976 93, 511 (1998). 10.1080/002689798169195
41. G. Tóth and A. Baranyai, J. Chem. Phys. JCPSA6 0021-9606 107, 7402 (1997). 10.1063/1.474978
42. G. Toth and A. Baranyai, Mol. Phys. MOPHAM 0026-8976 97, 339 (1999). 10.1080/00268979909482835
43. J. -L. Kuo, M. L. Klein, and W. F. Kuhs, J. Chem. Phys. JCPSA6 0021-9606 123, 134505 (2005). 10.1063/1.2036971
44. A. Nilsson, D. Nordlund, I. Waluyo, N. Huang, H. Ogasawara, S. Kaya, U. Bergmann, L. -Å. Näslund, H. Öström, Ph. Wernet, K. J. Andersson, T. Schiros, and L. G. M. Pettersson, " X-ray absorption spectroscopy and x-ray Raman scattering.," J. Electron Spectrosc. Relat. Phenom. JESRAW 0368-2048 (in press), available online at 10.1016/j.elspec.2010. 02.005.
45. L. Temleitner and L. Pusztai, in Physics and Chemistry of Ice, edited by, W. F. Kuhs, (Royal Society of Chemistry Publishing, Cambridge, UK, 2007), p. 593.
46. D. Nordlund, M. Odelius, H. Bluhm, H. Ogasawara, L. G. M. Pettersson, and A. Nilsson, Chem. Phys. Lett. CHPLBC 0009-2614 460, 86 (2008). 10.1016/j.cplett.2008.04.096
47. D. Nordlund, H. Ogasawara, H. Bluhm, O. Takahashi, M. Odelius, M. Nagasono, L. G. M. Pettersson, and A. Nilsson, Phys. Rev. Lett. PRLTAO 0031-9007 99, 217406 (2007). 10.1103/PhysRevLett.99.217406 (Pubitemid 350137165)
48. B. Winter, R. Weber, W. Widdra, M. Dittmar, M. Faubel, and I. V. Hertel, J. Phys. Chem. A JPCAFH 1089-5639 108, 2625 (2004). 10.1021/jp030263q
49. B. Winter, U. Hergenhahn, M. Faubel, O. Björneholm, and I. V. Hertel, J. Chem. Phys. JCPSA6 0021-9606 127, 094501 (2007). 10.1063/1.2770457 (Pubitemid 47379113)
50. B. Winter, E. F. Aziz, U. Hergenhahn, M. Faubel, and I. V. Hertel, J. Chem. Phys. JCPSA6 0021-9606 126, 124504 (2007). 10.1063/1.2710792 (Pubitemid 46517153)
51. M. Odelius, H. Ogasawara, D. Nordlund, O. Fuchs, L. Weinhardt, F. Maier, E. Umbach, C. Heske, Y. Zubavichus, M. Grunze, J. D. Denlinger, L. G. M. Pettersson, and A. Nilsson, Phys. Rev. Lett. PRLTAO 0031-9007 94, 227401, (2005). 10.1103/PhysRevLett.94.227401