4.7 Article

237Np Mossbauer Isomer Shifts: A Lesson About the Balance of Static and Dynamic Electron Correlation in Heavy Element Complexes

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Theoretical Prediction and Interpretation of Np-237 Mossbauer Isomer Shifts

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Summary: Different theoretical approaches for calculating Np-237 Mossbauer isomer shifts yield similar results. The isomer shift of Np-237 does not strongly depend on the chosen functional in DFT calculations, but dynamic electron correlation may be important in the presence of covalent bonding. Isomer shifts are largely governed by the oxidation state of Np and are strongly affected by donation bonding in organometallic Np(IV) complexes.

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