An extended x-ray absorption fine structure study of aqueous solutions by employing molecular dynamics simulations

D’Angelo, P.; Di Nola, A.; Filipponi, A.; Pavel, N. V.; Roccatano, D.
January 1994
Journal of Chemical Physics;1/15/1994, Vol. 100 Issue 2, p985
Academic Journal
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 K edge have been recorded for these solutions. The water contribution to the extended x-ray absorption fine structure spectra has been calculated starting from the gBr,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.


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