Vibrational behavior of tetrahedral d0 oxo-compounds: A theoretical study
Résumé
The vibrational behavior of a series of tetrahedral d0 oxo-compounds of general formula MO4n -, namely CrO42 -,MnO4-,MoO42 -, RuO4, WO42 -, ReO4- and OsO4, was investigated by the means of density functional theory. Both harmonic and anharmonic spectra of such systems were computed, in the gas phase, using a variational treatment to solve the vibrational Schrödinger equation considering the rotationless Watson Hamiltonian and including up to anharmonic quartic force fields terms. The effect of basis functions, both for the oxygen and metal atoms, as well as the effect of the pseudo potential used in the description of the metal were discussed in the attempt to propose a easy to handle and cost effective computational approach to compute the vibrational properties of simple d0 compounds. © 2006 Elsevier B.V. All rights reserved.