Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9756979 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2005 | 10 Pages |
Abstract
The vibrational spectra of some group IIIB elements halides MX3 and their dimmers, M2X6 (MÂ =Â Sc(III), Y(III), La(III); XÂ =Â F, Cl, Br, I), have been systematically investigated by ab initio restricted Hartree-Fock (RHF) and density functional B3LYP methods with LanL2DZ and SDD basis sets. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. The vibrational frequencies, calculated by two methods with different basis sets, are compared to each other. The effect of the methods and the basis sets used on the calculated vibrational frequencies are discussed. Some vibrational frequencies of these complexes are also predicted.
Related Topics
Physical Sciences and Engineering
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Authors
Yu Zhang, Jianying Zhao, Guodong Tang, Longgen Zhu,