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Theoretical studies on vibrational spectra of some halides of group IVB elements.

Zhang Y, Zhao J, Tang G, Zhu L

Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, Department of Chemistry, Huaiyin Teachers College, Huai'an 223001, Jiangsu, PR China. zhy008@21cn.com

The vibrational spectra of group IVB elements halides MX4 (M=Ti(IV), Zr(IV), Hf(II); X=F, Cl, Br and I), have been investigated by ab initio RHF, MP2 and density functional theory B3LYP method with LanL2DZ basis sets. The optimized geometries, calculated vibrational frequencies and Far-IR intensities of MX4 are evaluated via comparison with experimental data. The vibrational frequencies, calculated by these methods, are compared to each other. The results indicate that B3LYP method is more reliable than RHF and MP2 methods for the frequencies calculations for these compounds. With this method, some vibrational frequencies of M2X6(2+)(M=Ti(IV), Zr(IV) and Hf(II); X=F, Cl, Br and I) are also predicted.

Published 10 May 2006 in Spectrochim Acta A Mol Biomol Spectrosc, 64(2): 420-5.
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