Lindqvist-Reis, Patric
- Royal Institute of Technology (KTH)
Abstract
Theoretical extended X-ray absorption fine structure (EXAFS) spectra have been computed from molecular dynamics (MD) simulation data. Based on MD-generated molecular geometries, EXAFS spectra were generated with the FEFF6 program, commonly used in the analysis of experimental EXAFS spectra. The effects of multiple scattering and second-shell neighbors on the theoretical spectra were evaluated for CaCl2(aq) and AlCl3(aq), i.e., for two solutions with very different cation hydration structures. The effects are significantly larger for the more structured Al3+ solution, The theoretical Ca2+(aq) spectra are compared with new experimental EXAFS data.
Published in
Journal Of Physical Chemistry B Materials
2000, volume: 104, number: 45, pages: 10467-10472
Publisher: AMER CHEMICAL SOC
SLU Authors
Sandström, Magnus
- Royal Institute of Technology (KTH)
Persson, Ingmar
- Department of Molecular Sciences, Swedish University of Agricultural Sciences
- Department of Molecular Sciences, Swedish University of Agricultural Sciences
UKÄ Subject classification
Inorganic Chemistry
Physical Chemistry
Publication identifier
- DOI: https://doi.org/10.1021/jp000247i
Permanent link to this page (URI)
https://res.slu.se/id/publ/95562