The Second Hydration Shell of Li+in Aqueous LiI from X-Ray and MD Studies

Autor: Radnai, T., Pálinkás, G., Szász, Gy I., Heinzinger, K.
Zdroj: Zeitschrift für Naturforschung A; October 1981, Vol. 36 Issue: 10 p1076-1082, 7p
Abstrakt: Indications from a molecular dynamics simulation of a 2.2 molal LiI solution of the existence of a second hydration shell of Li+have been checked by an x-ray investigation of the same solution. The scattering data are analysed via partial structure functions and radial distribution functions which have been obtained from a model fitted to the total structure function. Experiment and simulation agree on first neighbor ion-water distances. An octahedral arrangement of six water molecules in the first hydration shell of Li+and additional twelve water molecules in the second shell have been verified by the experiment.
Databáze: Supplemental Index