Abstract
An Xα-discrete variation method is ab initio applied to calculate the electronic structure and chemical bonding parameters in [Fem+O4]m − 8 and m = 3+ … 8+ clusters in iron oxide compounds. The tendencies of change in the Mossbauer spectra parameters of iron within these clusters can be accounted for by the formation of two types of Fe3d-AO sub-bands, the occupied hybrid structureless and the vacant basic.
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