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Time Dependent DFT Studies of Metal Core Electron Excitations in Mn Complexes

Jaszewski, Adrian; Stranger, Robert; Pace, Ronald


Time-dependent density functional theory (TDDFT) has been applied to study core excitations from Is and 2p Mn orbitais 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·(H2O)2. The results obtained for a range of compounds, namely, [Mn(Im)6]Cl2, Mn(CHsCOO) 2· 4H2O, Mn(acac)3, Mn(SALADHP) 2 and [Mn(SALPN)O]2, show good consistency with the data from X-ray...[Show more]

CollectionsANU Research Publications
Date published: 2008
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp803286c


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