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

Abstract

The vibrational spectra of group IVB elements halides MX 4 (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 MX 4 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 M 2X 6 2+(M = Ti(IV), Zr(IV) and Hf(II); X = F, Cl, Br and I) are also predicted.