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The broken-symmetry (BS) and multideterminant approaches to atomic oxygen (O), molecular oxygen (O 2 ) and iron–oxo (Fe(IV)O) core in P450 have elucidated electronic structures of the ground triplet and excited singlet states, which indicate isoelectronic characteristics of the species. The dissociation processes of the O–O and Fe–O double bonds are also examined to clarify the radical character,...
Magnetic quantum tunneling rates in Mn clusters are investigated theoretically by the path integral method in relation to the topological structures and integer or half-integer spins. A general expression of the imaginary-time transition amplitude is presented by the path integral formulation of the non-linear σ model, and effective Lagrangians for the manganese clusters are also derived to obtain...
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