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• W2017221680 abstract "Theoretical Raman spectra of the elpasolite-structured crystal Cs2NaLaCl6 and of molten mixtures of LaCl6 with NaCl and CsCl have been obtained from computer simulations in order to examine how the Raman spectra reflect the coordination structure around the La3+ ions. This system is a model for many other trivalent metal halides and for examining how the network structure of the pure melts is broken down by the addition of alkali halides with different structure-breaking powers. The results suggest a way of reconciling the conclusions of Raman studies about the structures of the melts with those of neutron and x-ray-diffraction studies, which have already been examined with the same simulation methods. The Raman spectra, both polarized and depolarized, are calculated from a model for the dependence of the polarizability of the system on the ionic coordinates which was inspired by electronic structure calculations of the polarizabilities of ions in a condensed phase environment. Some results on the lifetimes of the coordination complexes responsible for the appearance of the discrete Raman bands are discussed." @default.
• W2017221680 created "2016-06-24" @default.
• W2017221680 creator A5011746218 @default.
• W2017221680 creator A5053852006 @default.
• W2017221680 date "2004-10-01" @default.
• W2017221680 modified "2023-09-24" @default.
• W2017221680 title "Raman spectra of ionic liquids: A simulation study of LaCl3 and its mixtures with alkali chlorides" @default.
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• W2017221680 doi "https://doi.org/10.1063/1.1792574" @default.
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