Abstract
Electronic structures of MoO 2 (4d 2) and molybdatc (4d o) are calculated by the discrete-variational Xα method employing [Mo 2O 10 12− and [MoO 4] 2− clusters. The calculations indicate that the Mo—O bond is more covalent in the molybdatc than in MoO 2. Level structures for the valence band region arc in agreement with XPS spectra of MoO 2 and Li 2MoO 4.
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