The effect of Mn oxidation state on metal core electron excitations in manganese dimers: a time-dependent density functional investigation
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]
|Collections||ANU Research Publications|
|Source:||Physical Chemistry Chemical Physics|
|01_Jaszewski_The_effect_of_Mn_oxidation_2009.pdf||632.57 kB||Adobe PDF||Request a copy|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.