Theoretical vibrational energies of [CrO4]2–, [MnO4]2– and [FeO4]2–

Abstract

Density functional theory (DFT) calculations of the vibrational energies of the tetrahedral complexes [MO₄]^2–(M = Cr, Mn, Fe) are reported using both local and non-local functionals. The computed results vary slight with choice of basis set but are less sensitive to the choice of functional. The computed data tend to be slightly too large for the high-energy stretching modes and slightly too small for the low-energy bending/torsion modes. The average deviation between theory and experiment is about 4 %, with a maximum average error of only 7 % depending on which experimental data are used in the comparison.