The interpretation of X-ray absorption spectra of water and ice

Chemical Physics Letters

Volumn 364, Issue 3-4, 2002, Pages 363-370

  Cavalleri, M ^a   Ogasawara, H ^a   Pettersson, L G M ^a   Nilsson, A ^a,b  

^a STOCKHOLM UNIVERSITY   (Sweden)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0037020221     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(02)00890-4     Document Type: Article

References (19)

1. F.H. Stillinger, Science 209 (1980) 451.
2. A.K. Soper, J. Chem. Phys. 101 (1994) 6888.
3. A.K. Soper, F. Bruni, M.A. Ricci, J. Chem. Phys. 106 (1997) 247.
4. G. Hura, J.M. Sorenson, R.M. Glaeser, T. Head-Gordon, J. Chem. Phys. 113 (2000) 9140.
5. R.A. Luzar, D. Chandler, Phys. Rev. Lett. 76 (1996) 928.
6. S. Myneni, Y. Luo, L.Å. Näslund, M. Cavalleri, L. Ojamäe, H. Ogasawara, A. Pelmenschikov, P. Wernet, P. Väterlein, C. Heske, Z. Hussain, L.G.M. Pettersson, A. Nilsson, J. Phys. Condens. Matt. 14 (2002) L213.
7. J. Stöhr, NEXAFS spectroscopy, vol. 25, Springer-Verlag, Berlin, Heidelberg, 1992.
8. deMon-KS StoBe version 1.0, Principal authors: M.E. Casida et al., deMon Software, 2001.
9. L. Triguero, L.G.M. Pettersson, H. Ågren, Phys. Rev. B 58 (1998) 8097.
10. J.P. Perdew, Phys. Rev. B 34 (1986) 7406.
11. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
12. C. Kolczewski, R. Püttner, O. Plashkevych, H. Ågren, V. Staemmler, M. Martins, G. Snell, M. Sant'anna, G. Kaindl, L.G.M. Pettersson, J. Chem. Phys. 115 (2001) 6426.
13. K.R. Wilson, M. Cavalleri, B.S. Rude, R.D. Schaller, A. Nilsson, L.G.M. Pettersson, N. Goldman, T. Catalano, J.D. Bozek, R.J. Saykally, J. Phys. Condens. Matt. 14 (2002) L221.
14. G.R. Wight, C.E. Brion, J. Electron. Spectrosc. 4 (1974) 25.
15. A. Hempelmann, M.N. Piancastelli, F. Heiser, O. Gessner, A. Rudel, U. Becker, J. Phys. B 32 (1999) 2677.
16. The theoretical spectrum has been calculated using the transition potential technique with the relativistic and differential relaxation effects explicitly included. The computed spectrum has an accuracy of ±0.3 eV and is in good agreement with the low-resolution EELS spectrum of [14]. In the figure a 0.7 eV upward shift has been applied to compare with the total ion yield spectrum of [15].
17. A. Nilsson, N. Mårtensson, Physica B 208-209 (1995) 19.
18. O. Björneholm, A. Nilsson, E. Zdansky, A. Sandell, H. Tillborg, N. Mårtensson, J.N. Andersen, R. Nyholm, Phys. Rev. B 46 (1992) 10353.
19. J.F. Morar, F.J. Himpsel, G. Hollinger, G. Hughes, J.L. Jordan, Phys. Rev. Lett. 54 (1985) 1960.