Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water

Journal of Chemical Physics

Volumn 120, Issue 18, 2004, Pages 8632-8637

  Hetényi, Balázs ^a   De Angelis, Filippo ^b   Giannozzi, Paolo ^c   Car, Roberto ^d  

^a SISSA   (Italy)

^b UNIVERSITY OF PERUGIA   (Italy)

^c SCUOLA NORMALE SUPERIORE   (Italy)

^d NONE

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; FLUORESCENCE; HEURISTIC METHODS; MELTING; MOLECULES; PHASE TRANSITIONS; SATURATION (MATERIALS COMPOSITION); SPECTROSCOPIC ANALYSIS; SUBLIMATION; VAPORS; WATER;

FULL CORE HOLE (FCH); HALF CORE HOLE (HCH); X RAY ABSORPTION; X RAY ABSORPTION FINE STRUCTURE (EXAFS);

HYDROGEN BONDS;

EID: 2542496884     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1703526     Document Type: Article

References (44)

1. J. Stöhr, NEXAFS Spectrpscopy (Springer-Verlag, Heidelberg, 1992).
2. S. Myneni, Y. Luo, L. Å. Näslund, et al. J. Phys.: Condens. Matter 14, L213 (2002).
3. M. Cavalleri, H. Ogasawara, L. G. M. Pettersson, and A. Nilsson, Chem. Phys. Lett. 364, 363 (2002).
4. U. Bergmann, Ph. Wernet, P. Glatzel, L. G. M. Pettersson, A. Nilsson, and S. P. Cramer, Phys. Rev. B 66, 092107 (2002).
5. K. R. Wilson, M. Cavalleri, B. S. Rude, R. D. Schaller, A. Nilsson, L. G. M. Pettersson, N. Goldman, T. Catalano, J. D. Bozek, and R. J. Saykally, J. Phys.: Condens. Matter 14, L221 (2002).
6. K. R. Wilson, B. S. Rude, T. Catalano, R. D. Schaller, J. G. Tobin, C. T. Co, and R. J. Saykally, J. Phys. Chem. B 105, 3346 (2001).
7. P. Hohenberg and W. Kohn, Phys. Rev. 136, B664 (1964).
8. W. Kohn and L. J. Sham, Phys. Rev. 140, B1133 (1965).
9. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
10. F. H. Stillinger, Science 209, 451 (1980).
11. L. X. Benedict, E. L. Shirley, and R. B. Bohn, Phys. Rev. Lett. 80, 4514 (1998).
12. M. Rohlfing and S. G. Louie, Phys. Rev. Lett. 81, 2312 (1998).
13. S. Albrecht, L. Reining, R. Del Sole, and G. Onida, Phys. Rev. Lett. 80, 4510 (1998).
14. E. L. Shirley, Phys. Rev. Lett. 80, 794 (1998).
15. J. C. Slater, Adv. Quantum Chem. 6, 1 (1972).
16. J. C. Slater and K. H. Johnsson, Phys. Rev. B 5, 844 (1972).
17. J. F. Janak, Phys. Rev. B 18, 7165 (1978).
18. P. Rez, J. R. Alvarez, and C. Pickard, Ultramicroscopy 78, 175 (1999).
19. L. Triguero, L. G. M. Pettersson, and H. Ågren, Phys. Rev. B 58, 8097 (1998).
20. R. Buczko, G. Duscher, S. J. Pennycook, and S. T. Pantelides, Phys. Rev. Lett. 85, 2168 (2000).
21. I. Tanaka, H. Araki, M. Yoshiya, T. Mizoguchi, K. Ogasawara, and H. Adachi, Phys. Rev. B 60, 4944 (1999).
22. K. Lie, R. Hoier, and R. Brydson, Phys. Rev. B 61, 1786 (2000).
23. C. Elsasser and S. Kostlmeier, Ultramicroscopy 86, 325 (2001).
24. K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt. Phys. Rev. B 47, 10142 (1993).
25. A. Pasquarello, K. Laasonen, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. Lett. 69, 1982 (1992).
26. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
27. B. Hetényi, F. De Angelis, P. Giannozzi, and R. Car, J. Chem. Phys. 115, 5791 (2001).
28. D. R. Hamann, M. Schlüter, and C. Chiang, Phys. Rev. Lett. 43, 1494 (1979).
29. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
30. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
31. M. Sprik, J. Hutter, and M. Parrinello, J. Chem. Phys. 105, 1142 (1996).
32. K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993).
33. E. Schwegler, G. Galli, and F. Gygi, Phys. Rev. Lett. 84, 2429 (2000).
34. P. V. Hobbs, Ice Physics (Clarendon, Oxford, 1974).
35. G.-J. Kroes, Surf. Sci. 275, 365 (1992).
36. A. Pasquarello, I. Petri, P. S. Salmon, O. Parisel, R. Car, É. Tóth, D. H. Powell, H. E. Fischer, L. Helm, and A. E. Merbach, Science 291, 856 (2001).
37. P. L. Silvestrelli and M. Parrinello, Phys. Rev. Lett. 82, 3308 (1999).
38. G. Hura, J. M. Sorenson, R. M. Glaeser, and T. Head-Gordon, J. Chem. Phys. 113, 9140 (2000).
39. A. K. Soper, Chem. Phys. 258, 121 (2000).
40. P. L. Silvestrelli and M. Parrinello, J. Chem. Phys. 111, 3572 (1999).
41. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
42. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
43. A. Baldereschi, Phys. Rev. B 7, 5212 (1973).
44. G. A. Jeffrey, Introduction to Hydrogen Bonding (Oxford University Press, New York, 1997), p. 12.