Abstract
The bonding of atomic oxygen to ferrous iron was studied using the Fe(OH)2 system as a model of the ferrous iron center. All lowest triple, quintet, and septet states of OFe(OH)2 were studied at the complete active-space self-consistent-field theory level augmented by multireference second-order-perturbation theory. In addition the density functional theory with three-parameter exchange functional of Becke and correlation functional of Lee, Yang, and Parr has been applied to this system. The ground state has been found to have A51 symmetry. The electron configuration responsible for this state is similar to that of molecular oxygen: there are the doubly occupied σ and π shells and singly occupied π* orbitals. The only difference revealed in this study is the presence of nonbonding half-filled dδ orbitals.
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