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On the Use of Raman Spectra for MF + ZrF4 Molten Salts
Mohammed O Musa1, Allan L L East1
1Department of Chemistry and Biochemistry, University of Regina, Regina, SK S4S 0A2 Canada.
None:
A recent article in this Journal made incorrect conclusions regarding the bonding structure in molten salts of KF + ZrF4 mixtures. Ab initio calculations (molecular dynamics simulations and Raman spectra predictions) are performed here with comparison to experiment. It is shown here that the vibrational frequency of the prominent Zr-F stretch mode (530-630 cm-1) is an indicator of the number of terminal fluorides bound to the Zr atom, controlled predominantly by the mixing ratio. A chart relating this frequency to the number of terminal fluorides is provided.
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