Journal of Chemical Physics, Vol.100, No.2, 985-994, 1994
An Extended X-Ray-Absorption Fine-Structure Study of Aqueous-Solutions by Employing Molecular-Dynamics Simulations
Bromine-oxygen radial distribution functions [g(r)] have been calculated by means of molecular dynamics simulations for aqueous solutions of rubidium bromide, 2-bromopropane and bromoethane. X-ray absorption spectra at the bromine Kedge have been recorded for these solutions. The water contribution to the extended x-ray absorption fine structure spectra has been calculated starting from the g(Br,O)(r) distribution function. Fits of the x-ray absorption spectra have been performed directly on the raw experimental data, allowing the reliability of the g(r) distribution;functions to be verified. The agreement between theoretical and experimental spectra is satisfactory. A procedure to improve model g(r) functions on the basis of the short-range structural information provided by extended x-ray absorption fine structure data is proposed.