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Updated: Jun 29, 2026
Measurement of Coherence Decay in GaMnAs Using Femtosecond Four-wave Mixing
Published on: December 3, 2013
Time-dependent DFT studies of metal core-electron excitations in Mn complexes
Adrian R Jaszewski1, Rob Stranger, Ronald J Pace
1Department of Chemistry, Faculty of Science, Australian National University, Canberra ACT 0200, Australia.
Abstract:
Time-dependent density functional theory (TDDFT) has been applied to study core excitations from 1s and 2p Mn orbitals in a series of manganese complexes with oxygen and nitrogen donor ligands. The effect of basis set and functional on the excitation energy was evaluated in detail for one complex, Mn(acac)2 x (H2O)2. The results obtained for a range of compounds, namely, [Mn(Im)6]Cl2, Mn(CH3COO)2 x 4 H2O, Mn(acac)3, Mn(SALADHP)2 and [Mn(SALPN)O]2, show good consistency with the data from X-ray absorption spectroscopy (XAS), confirming the relation between the Mn K-edge energy and the oxidation state of the Mn atom. The energies predicted for 2p core excitations show a dependence on the metal oxidation state very similar to that determined experimentally by 1s2p resonant inelastic X-ray scattering (RIXS) studies for Mn(acac)2 x (H2O)2, Mn(acac)3, and Mn(sal)2(bipy). The reliability of the K-edge energies obtained in the present study indicates that TDDFT can be used in determining the oxidation states of Mn atoms in different computational models of the manganese cluster of photosystem II (PSII).
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