Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations

@article{Li2019ElectronicLO,
  title={Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations},
  author={Zhendong Li and Sheng Guo and Qiming Sun and G. Chan},
  journal={Nature Chemistry},
  year={2019},
  pages={1-8}
}
The electronic structure of the nitrogenase metal cofactors is central to nitrogen fixation. However, the P-cluster and FeMo cofactor, each containing eight Fe atoms, have eluded detailed characterization of their electronic properties. We report on the low-energy electronic states of the P-cluster in three oxidation states through exhaustive many-electron wavefunction simulations enabled by new theoretical methods. The energy scales of orbital and spin excitations overlap, yielding a dense… Expand
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