화학공학소재연구정보센터
Chemical Physics Letters, Vol.429, No.1-3, 52-57, 2006
Vibrational behavior of tetrahedral d(0) oxo-compounds: A theoretical study
The vibrational behavior of a series of tetrahedral d(0) oxo-compounds of general formula MO4n-, namely CrO4-2 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 Schrodinger 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 d(0) compounds. (c) 2006 Elsevier B.V. All rights reserved.