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M. Rohrmüller, S. Herres-Pawlis, M. Witte and W. G. Schmidt Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory Journal of Computational Chemistry 34

Version of Record online: 8 JAN 2013 | DOI: 10.1002/jcc.23230

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The electron transfer and oxidation processes in bis-μ-oxo and μ-η22-peroxo dicopper complexes are challenging for theory. Ground-state structure, electronic properties, and optical-response calculations of two prototypical Cu2O2 complexes, [Cu2(en)2 O2]2+ and [Cu2(dbdmed)2 O2]2+, are presented. The amount of exact exchange in the XC functional considerably affects the respective stability of the complexes. TDDFT and manybody perturbation theory results (GWA1BSE) of these binuclear copper complexes show near quantitative agreement concerning the optical excitations.

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