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Ab initio and DFT studies on vibrational spectra of some halides of group IIIB elements. 2005

Yu Zhang, and Jianying Zhao, and Guodong Tang, and Longgen Zhu
Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, Department of Chemistry, Huaiyin Teachers College, Huai An 223001, Jiangsu, People's Republic of China. zhy008@21cn.com

The vibrational spectra of some group IIIB elements halides MX(3) and their dimmers, M(2)X(6) (M=Sc(III), Y(III), La(III); X=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.

UI MeSH Term Description Entries
D008958 Models, Molecular Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures. Molecular Models,Model, Molecular,Molecular Model
D008962 Models, Theoretical Theoretical representations that simulate the behavior or activity of systems, processes, or phenomena. They include the use of mathematical equations, computers, and other electronic equipment. Experimental Model,Experimental Models,Mathematical Model,Model, Experimental,Models (Theoretical),Models, Experimental,Models, Theoretic,Theoretical Study,Mathematical Models,Model (Theoretical),Model, Mathematical,Model, Theoretical,Models, Mathematical,Studies, Theoretical,Study, Theoretical,Theoretical Model,Theoretical Models,Theoretical Studies
D006219 Halogens A family of nonmetallic, generally electronegative, elements that form group 17 (formerly group VIIa) of the periodic table. Halogen,Group 17 Elements,Elements, Group 17
D014732 Vibration A continuing periodic change in displacement with respect to a fixed reference. (McGraw-Hill Dictionary of Scientific and Technical Terms, 6th ed) Vibrations
D019216 Metals, Heavy Metals with high specific gravity, typically larger than 5. They have complex spectra, form colored salts and double salts, have a low electrode potential, are mainly amphoteric, yield weak bases and weak acids, and are oxidizing or reducing agents (From Grant & Hackh's Chemical Dictionary, 5th ed) Heavy Metal,Heavy Metals,Metal, Heavy
D019281 Dimerization The process by which two molecules of the same chemical composition form a condensation product or polymer. Dimerizations

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