Isotope quantum effects in the electron momentum density of water

Journal of Chemical Physics

Volumn 126, Issue 15, 2007, Pages

  Nygard K ^a   Hakala, M ^a   Pylkkanen T ^a   Manninen, S ^a   Buslaps, T ^b   Itou, M ^c   Andrejczuk, A ^c   Sakurai, Y ^c   Odelius, M ^d   Hamalainen K ^a  

^a UNIVERSITY OF HELSINKI   (Finland)

^b EUROPEAN SYNCHROTRON RADIATION FACILITY   (France)

^c JAPAN SYNCHROTRON RADIATION RESEARCH INSTITUTE   (Japan)

^d STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; ELECTRON MOBILITY; GROUND STATE; ISOTOPES; SYNCHROTRON RADIATION; WATER;

COMPUTATIONAL ANALYSIS; ISOTOPE QUANTUM EFFECTS;

QUANTUM CHEMISTRY;

EID: 34247388487     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2723093     Document Type: Article

References (70)

1. J. H. Root, P. A. Egelstaff, and A. Hime, Chem. Phys. 109, 437 (1986).
2. B. Tomberli, C. J. Benmore, P. A. Egelstaff, J. Neuefeind, and V. Honkirnaki, J. Phys.: Condens. Matter 12, 2597 (2000).
3. J. Neuefeind, C. J. Benmore, B. Tomberli, and P. A. Egelstaff, J. Phys.: Condens. Matter 14, L429 (2002).
4. Y. S. Badyal, D. L. Price, M.-L. Saboungi, D. R. Haeffner, and S. D. Shastri, J. Chem. Phys. 116, 10833 (2002).
5. R. T. Hart, C. J. Benmore, J. Neuefeind, S. Kohara, B. Tomberli, and P. A. Egelstaff, Phys. Rev. Lett. 94, 047801 (2005).
6. R. T. Hart, Q. Mei, C. J. Benmore, J. Neuefeind, J. F. C. Turner, M. Dolgos, B. Tomberli, and P. A. Egelstaff, J. Chem. Phys. 124, 134505 (2006).
7. R. A. Kuharski and P. J. Rossky, J. Chem. Phys. 82, 5164 (1985).
8. B. Guillot and Y. Guissani, J. Chem. Phys. 108, 10162 (1998).
9. B. Guillot and Y. Guissani, Fluid Phase Equilib. 150-151, 19 (1998).
10. B. Chen, I. Ivanov, M. L. Klein, and M. Parrinello, Phys. Rev. Lett. 91, 215503 (2003).
11. L. Hernández de la Peña and P. G. Kusalik, J. Chem. Phys. 121, 5992 (2004).
12. M. Shiga and W. Shinoda, J. Chem. Phys. 123, 134502 (2005).
13. Y. A. Mantz, B. Chen, and G. J. Martyna, Chem. Phys. Lett. 405, 294 (2005).
14. Y. A. Mantz, B. Chen, and G. J. Martyna, J. Phys. Chem. B 110, 3540 (2006).
15. L. Herańndez de la Peńa and P. G. Kusalik, J. Chem. Phys. 125, 054512 (2006).
16. Ph. Wernet, D. Nordlund, U. Bergmann et al., Science 304, 995 (2004).
17. M. J. Cooper, Rep. Prog. Phys. 48, 415 (1985).
18. X-Ray Compton Scattering, edited by M. J. Cooper, P. E. Mijnarends, N. Shiotani, N. Sakai, and A. Bansil (Oxford University Press, Oxford, 2004).
19. C. Blaas, J. Redinger, S. Manninen, V. Honkimäki, K. Hämäläinen, and P. Suortti, Phys. Rev. Lett. 75, 1984 (1995).
20. 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. 74, 2252 (1995).
21. K. Nygård, S. Huotari, K. Hämäläinen, S. Manninen, T. Buslaps, N. Hari Babu, M. Kambara, and D. A. Cardwell, Phys. Rev. B 69, 020501 (R) (2004).
22. M. Hakala, S. Huotari, K. Hämäläinen, S. Manninen, Ph. Wernet, A. Nilsson, and L. G. M. Pettersson, Phys. Rev. B 70, 125413 (2004).
23. M. Hakala, K. Nygård, S. Manninen, L. G. M. Pettersson, and K. Hämäläinen, Phys. Rev. B 73, 035432 (2006).
24. M. Hakala, K. Nygård, S. Manninen, S. Huotari, T. Buslaps, A. Nilsson, L. G. M. Pettersson, and K. Hämäläinen, J. Chem. Phys. 125, 084504 (2006).
25. K. Nygård, M. Hakala, S. Manninen, A. Andrejczuk, M. Itou, Y. Sakurai, L. G. M. Pettersson, and K. Hämäläinen, Phys. Rev. E 74, 031503 (2006).
26. K. Nygård, M. Hakala, S. Manninen, K. Hämäläinen, M. Itou, A. Andrejczuk, and Y. Sakurai, Phys. Rev. B 73, 024208 (2006).
27. K. Modig, B. G. Pfrommer, and B. Halle, Phys. Rev. Lett. 90, 075502 (2003).
28. P. Eisenberger and P. M. Platzman, Phys. Rev. A 2, 415 (1970).
29. E. D. Isaacs, A. Shukla, P. M. Platzman, D. R. Hamann, B. Barbiellini, and C. A. Tulk, Phys. Rev. Lett. 82, 600 (1999).
30. T. Ghanty, V. N. Staroverov, P. R. Koren, and E. R. Davidson, J. Am. Chem. Soc. 122, 1210 (2000).
31. A. H. Romero, P. L. Silvestrelli, and M. Parrmello, J. Chem. Phys. 115, 115 (2001).
32. S. Ragot, J.-M. Gillet, and P. J. Becker, Phys. Rev. B 65, 235115 (2002).
33. B. Barbiellini and A. Shukla, Phys. Rev. B 66, 235101 (2002).
34. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
35. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
36. The H-bond length and angle distributions of Ref. 27 are numerically inter-extrapolated to the temperatures of the present study.
37. peak = 1.89 Å of the NMR-based H-bond length distribution.
38. K. Hermann, L. G. M. Pettersson, M. E. Casida et al., STOBE-DEMON, version 1.0, StoBe Software, 2002.
39. B. Hammer, L. B. Hansen, and J. K. Norskov, Phys. Rev. B 59, 7413 (1999).
40. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1999).
41. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
42. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
43. The calculations have been performed with the code CPMD Version 3.3, written by Jürg Hutter et al., Max-Planck-Institut für Festkörperforschung, Stuttgart, IBM Research Laboratory, Zürich, 1995.
44. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
45. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
46. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
47. N. Traullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
48. P. Giannozzi (unpublished).
49. S. Nosé, J. Chem. Phys. 81, 511 (1984).
50. S. Nosé, Mol. Phys. 52, 255 (1984).
51. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
52. I. Makkonen, M. Hakala, and M. J. Puska, J. Phys. Chem. Solids 66, 1128 (2005).
53. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
54. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
55. P. E. Blöchi, Phys. Rev. B 50, 17953 (1994).
56. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
57. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
58. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Penderson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
59. P. Suortti, T. Buslaps, P. Fajardo, V. Honkimäki, M. K. U. Lienert, J. E. McCarthy, M. Renier, A. Shukla, T. Tschentscher, and T. Meinander, J. Synchrotron Radiat. 6, 69 (1999).
60. Y. Sakurai, J. Synchrotron Radiat. 5, 208 (1998).
61. The multiple scattering correction has a negligible effect on the experimental CP differences compared to the present statistical inaccuracy.
62. P. Holm, Phys. Rev. A 37, 3706 (1988).
63. N. Sakai, J. Phys. Soc. Jpn. 56, 2477 (1987).
64. Y. Kakutani and N. Sakai, J. Phys. Chem. Solids 65, 2071 (2004).
65. 2O (Ref. 24), the present data exhibit some quantitative discrepancies at elevated temperatures (i.e., at 50 and 90 °C). These are partly due to the improved momentum resolution of the present study (Δq=0.45 a.u.) compared to that of Ref. 24 (Δq=0.64 a.u.). Based on careful studies, the most probable explanation for the remaining discrepancies is the improved sample confinement of the present study (i.e., using glass capillaries) as compared to the sample cell with Kapton windows used in Ref. 24, the latter suffering from water diffusion at elevated temperatures. In principle this should only affect the intensity, but secondary effects hamper proper background subtraction. Moreover, the data consistency of the present study is significantly improved due to the top-up mode used at SPring-8, which minimizes nonstatistical fluctuations. We further note that if there are any temperature-independent contributions present in the data which are not properly subtracted (e.g., multiple scattering or scattering from the cell) the observed amplitude will be lower. Importantly, the results of neither Ref. 24 nor the present study are affected by these quantitative discrepancies at elevated temperatures. In particular, the necessity of excluding the short and largely bent H bonds from the NMR-based model has been verified.
66. L. Bosio, S.-W. Chen, and J. Teixeira, Phys. Rev. A 27, 1468 (1983).
67. B. Hetényi, F. De Angelis, P. Giannozzi, and R. Car, J. Chem. Phys. 120, 8632 (2004).
68. M. Odelius, M. Cavalleri, A. Nilsson, and L. G. M. Pettersson, Phys. Rev. B 73, 024205 (2006).
69. D. Prendergast and G. Galli, Phys. Rev. Lett. 96, 215502 (2006).
70. D. Xenides, B. R. Randolf, and B. M. Rode, J. Chem. Phys. 122, 174506 (2005).