Super-exchange mechanism and quantum many body excitations in the archetypal hemocyanin/tyrosinase di-Cu oxo-bridge
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Abstract
We perform first-principles quantum mechanical studies of dioxygen ligand binding to the hemocyanin protein. Electronic correlation effects in the functional site of hemocyanin are investigated using a state-of-the-art
approach, treating the localised copper 3\emph{d} electrons with cluster
dynamical mean field theory (DMFT) for the first time. This approach has
enabled us to account for dynamical and multi-reference quantum mechanics,
capturing valence and spin fluctuations of the 3\emph{d} electrons. Our
approach explains the stabilisation of the experimentally observed di-Cu
singlet for the butterflied Cu
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2399-3650