Lindqvist-Reis, Patric
- Kungliga Tekniska Högskolan (KTH)
Sammanfattning
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.
Publicerad i
Journal Of Physical Chemistry B Materials
2000, volym: 104, nummer: 45, sidor: 10467-10472
Utgivare: AMER CHEMICAL SOC
SLU författare
Sandström, Magnus
- Kungliga Tekniska Högskolan (KTH)
Persson, Ingmar
- Institutionen för molekylära vetenskaper, Sveriges lantbruksuniversitet
- Institutionen för molekylära vetenskaper, Sveriges lantbruksuniversitet
UKÄ forskningsämne
Oorganisk kemi
Fysikalisk kemi
Publikationens identifierare
- DOI: https://doi.org/10.1021/jp000247i
Permanent länk till denna sida (URI)
https://res.slu.se/id/publ/95562