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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Electronic structure of CeO studied by a four-component relativistic configuration interaction method

Hiroko Moriyama1, Hiroshi Tatewaki, Shigeyoshi Yamamoto

  • 1Graduate School of Natural Sciences, Nagoya City University, Aichi 467-8501, Japan.

The Journal of Chemical Physics
|June 21, 2013
PubMed
Summary

We investigated Cerium Monoxide (CeO) electronic states using advanced computational methods. Our study reveals key electron correlation effects and proposes a novel bonding mechanism involving electron transfer and back-donation.

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