LAUSR

Abstract We explore the potential of vibrational spectroscopy, an inexpensive analysis technique, for the purpose of detecting of heavy metals in water using sodalite. Computations via density functional theory of the infrared and Raman spectra of anion-free sodalites that have been exchanged with lead (II), cadmium (II), and mercury (II) ions predict a peak in the 850–880 cm−1 range in both the infrared and Raman spectra that is characteristic of anion-free sodalites that have been exchanged with these three heavy metal cations. This peak is distinguishable from the infrared spectra of anion-free sodalites that have been exchanged with potassium, magnesium, and calcium ions, which are naturally present in drinking water. Unfortunately, no peak in this range exists for chloro-, bromo-, or hydroxy-sodalites, and peaks in this range may be masked by the presence of magnesium hydroxysodalites, which would be expected to form in water testing applications. In addition, the signal-to-noise ratio is likely too low to provide a useful test for heavy metal contamination at the levels required for municipal water testing.