Ab initio and density functional electronic structure study of molybdenum oxide clusters
Abstract
First principles quantum chemical calculations at various levels of theory (HF, MP2, B3LYP), using the LANL2DZ basis set, provide a satisfactory description of structural, energetic and electronic properties of molybdenum(VI) oxide species of molecular dimensions, formulated as MoO3, MoO42−, MoO4H2, MoO4Na2, Mo2O52+ and Mo2O6. The energetics of all topomers corresponding to global or local minima and
saddle points in the potential energy hypersurfaces were computed at the more sophisticated QCISD(T) level as well. The