Ab initio studies on vibrational spectra of Ni(II), Pd(II), and Pt(II) complexes of M'X4(2-) and M'OS3(2-) (M' = Mo, W; X = O, S).

The vibrational spectra of MM'2X8(2-) and trans-MM'2S6O2(2-) (M = Ni(II), Pd(II), Pt(II); M' = Mo, W; X = O, S) are calculated using ab initio method at RHF/LanL2DZ level. The calculated vibrational frequencies of MM'2S8(2-) and trans-MM'2O2S6(2-) are evaluated via comparison with experimental data. The results obtained by this method have the deviation <5% for M'S and MS stretching vibrational frequencies, however, relatively higher deviation is obtained for M'O stretching vibrational frequencies.

Ab initio and DFT studies on vibrational spectra of some mixed carbonyl-halide complexes of ruthenium(II).

The vibrational spectra of Ru(CO)6(2+) and some of its mixed carbonyl-halide complexes, cis-Ru(CO)2X4(2-), fac-Ru(CO)3X3- and Ru(CO)5X+ (X = F, Cl, Br and I), have been systematically investigated by ab initio RHF and density functional B3LYP methods with LanL2DZ and SDD basis sets. The calculated vibrational frequencies of complexes Ru(CO)6(2+), cis-Ru(CO)2X4(2-) and fac-Ru(CO)3X3- are evaluated via comparison with the experimental values. In the infrared frequency region, the C-O stretching vibrational frequencies calculated at B3LYP level with two basis sets are in good agreement with the observed values with deviations less than 5%.

Theoretical studies on vibrational spectra of some halides of Group IIB elements.

The vibrational spectra of Group IIB elements halides MX2 and their dimers M2X4 (M=Zn(II), Cd(II) and Hg(II); X=F, Cl, Br and I) have been systematically investigated by ab initio RHF and B3LYP methods with LanL2MB, LanL2DZ and SDD basis sets. The optimized geometries, calculated vibrational frequencies are evaluated via comparison with the experimental data. The vibrational frequencies, calculated by these methods with different basis sets, are compared to each other too.