XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Calculation of Magnetic Properties and Spectroscopic Parameters of Manganese Clusters with Density Functional Theory Methods
Keita Kanda, Toru Saito, Yasutaka Kitagawa, Takashi Kawakamai, Shushuke Yamanaka, Kizashi Yamaguchi and Mitsutaka Okumura
Graduate School of Science, Osaka University, Japan
Many manganese complexes bridged by μ-oxo ligands are synthesized as model of the oxygen-evolving complex (OEC) in Photosystem II. Catalytic cycle and oxidation states of Mn cluster in OEC is still unrevealed. Spectroscopic parameters for those model complex, especially hyperfine coupling constants (HFCs) measured by EPR suggest deep insight for electronic structure.
Many calculation of HFCs have been carried out with ab initio DFT methods, however, there is very few investigation of functional dependence. Today’s Density Functional Theory approximates exchange-correlation terms, which may cause inaccurate spin density nearby nuclei. We have done benchmark calculations to check the accuracy of various functionals for HFC of several manganese-μ-oxo systems. In addition, the most reliable functional for estimations of s-d exchange interactions was identified.


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