Theoretical calculation on far-infrared spectra of some palladium(II) and platinum(II) halides: effect of theoretical methods and basis sets

The far-infrared spectra of palladium(II) and platinum(II) halide anions, MX42- and M2X62-, have been systematically investigated by ab initio restricted Hartree-Fock (RHF) and density functional B3LYP methods with LanL2MB, LanL2DZ and SDD basis sets. The optimized geometries, calculated vibrational frequencies and Far-IR intensities are evaluated via comparison with the 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 palladium(II) and platinum(II) halides are also predicted. (C) 2002 Elsevier Science B.V. All rights reserved.