Density functional theory and Hartree-Fock studies: Geometry, vibrational frequencies and electronic

Abstract

Abstract<br><br>The geometry, IR and Raman spectra and electronic properties of Anderson-type heteropolyanions with main-group high oxidation state heteroatom, [TeVIMo6O24]6−, [IVIIMo6O24]5−, [SbVW6O24]7−, [TeVIW6O24]6− and [IVIIW6O24]5− have been investigated using Hartree–Fock (HF) and density functional theory (DFT) methods. HF method has good results in geometry parameters but poorer than DFT method in the results of vibrational frequencies. Also we have investigated the effect of LanL2DZ augmented in the vibrational frequencies. With attention to relative charge and size of the cavity occupied by XO6 subunit in these anions, we suggest that the general formula [XO6n−@M6O18] to describe electronic properties of these anions.