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The effect of Mn oxidation state on metal core electron excitations in manganese dimers: a time-dependent density functional investigation

Jaszewski, Adrian; Stranger, Robert; Pace, Ronald


Time-dependent density functional theory (TDDFT) calculations have been performed on a series of manganese dimers with averaged metal oxidation states of 2.0, 2.5, 3.0, 3.5 and 4.0. The excitation energies and oscillator strengths of transitions within the Mn K-core edges have been determined. The theoretical edge energies reproduce the experimental correlation between the relative position of the Mn K-edge and the averaged Mn oxidation state extremely well. A comparison with the results...[Show more]

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/b900694j


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