XAFS Debye-Waller factors in aqueous Cr+3 from molecular dynamics

Journal of Synchrotron Radiation

Volumn 6, Issue 3, 1999, Pages 310-312

  Campbell, Luke ^a   Rehr, J J ^a   Schenter, Gregory K ^b   McCarthy, Maureen I ^b   Dixon, Dave ^b  

^a UNIVERSITY OF WASHINGTON   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

EXAFS; Metal hydrates; Molecular dynamics; Solvation

Indexed keywords

EID: 0033466251     PISSN: 09090495     EISSN: None     Source Type: Journal    
DOI: 10.1107/S0909049598018202     Document Type: Article

References (18)

1. (a) Andzelm, J., Wimmer, E., & Salahub, D. R. in The Challenge of d and f Electrons: Theory and Computation, Salahub, D. R., Zerner, M. C., eds., ACS Symposium Series No 394, American Chemical Society: Washington D. C., 1989, p228.
2. (b) Andzelm, J. in Density Functional Theory in Chemistry, Labanowski, J., Andzelm, J., Eds., Springer-Verlag: New York, 1991, p 155.
3. (c) Andzelm, J. W., Wimmer, E. (1992). J. Chem. Phys. 96, 1280. DGauss is a density functional program which is part of Unichem and is available from Oxford Molecular.
4. Ankudinov, A. L., Ravel, B., Rehr, J. J. & Conradson, S. (1998). Phys. Rev. B 58 in press
5. Campbell, L., Rehr, J. J., Schenter, G. K., McCarthy, M. I., & Dixon, D. to be published
6. Cramer, H. Mathematical Methods of Statistics; Princeton university press: Princeton, 1946
7. Dang, L. X. (1992). J. Chem. Phys. 97, 2659.
8. D'Angelo, P., Di Nola, A., Filipponi, A., Pavel, N. V., & Roccatano, D. (1994). J. Chem. Phys. 100, 985-994.
9. D'Angelo, P., Pavel, N. V., Roccatano, D., & Nolting, H. F. (1996). Phys. Rev. B 54, 12129-38.
10. Filipponi, A., D'Angelo, P., Pavel, N. V., & Di Cicco, A. (1994). Chem. Phys. Lett. 225, 150-155.
11. Godbout, N., Salahub, D. R., Andzelm, J., & Wimmer, E., (1992). Can. J. Chem. 70, 560.
12. Kuzmin, A., Obst, S., & Purans, J. (1997). J. Phys., C.M. 9, 10065-78.
13. McCarthy, M. I., Schenter, G. K., Chacon-Taylor, M. R., Rehr, J. J., & Brown, G. E. Jr. (1997). Phys. Rev. B 56, 9925-36.
14. Muñoz-Páez, A., Pappalardo, R. R., & Sánchez Marcos, E. (1995). J. Am. Chem. Soc. 117, 11710-20.
15. Newville, M., Livins, P., Yacoby, Y., Stern, E. A., & Rehr, J. J. (1993). Phys. Rev. B 47, 14126-14131.
16. Sakane, H., Muñoz-Páez, A., Díaz-Moreno, S., Martínez, J. M., Pappalardo, R. R., & Sánchez Marcos, E. (1998). J. Am. Chem. Soc. 120, 10397-401
17. Stern, E. A., Newville, M., Ravel, B., Yacoby, Y., & Haskel, D. (1995). Physica B 208 & 209, 117-120.
18. Wallen, S. L., Palmer, B. J., & Fulton, J. L. (1998). J. Chem. Phys. 108, 4039-46.