Abstract
Ab initio complete active space self-consistent field (CASSCF) calculations have been performed to elucidate the electronic structure of the FeO 2 bond in an oxyheme model compound. The main configuration in the CASSCF ground-state wavefunction is 1A′ (dε) 6(π g a) 2, but its weight is small (0.641). Two-electron excitations, (d π) 2→(π g b) 2 and (π g a)(d π)→(π g b)(d σ), mix into the dominant configurations.
Published Version
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