Ab initio and DFT studies on vibrational spectra of some halides of group IIIB elements.
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.
Zhang
Yu
Y
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
Zhao
Jianying
J
Tang
Guodong
G
Zhu
Longgen
L
D019281:Dimerization; D006219:Halogens / Q000737:chemistry; D019216:Metals, Heavy / Q000737:chemistry*; D008958:Models, Molecular; D008962:Models, Theoretical; D014732:Vibration
D006219:Halogens; D019216:Metals, Heavy