Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1236582 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2006 | 6 Pages |
Abstract
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 M2X62+(M = Ti(IV), Zr(IV) and Hf(II); X = F, Cl, Br and I) are also predicted.
Keywords
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Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Yu Zhang, Jianying Zhao, Guodong Tang, Longgen Zhu,