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The accurate description of the complexation of the CUO molecule by Ne and Arnoble gas matrices represents a challenging task for present-day quantumchemistry. Especially, the accurate prediction of the spin ground state ofdifferent CUO--noble-gas complexes remains elusive. In this work, theinteraction of the CUO unit with the surrounding noble gas matrices isinvestigated in terms of complexation energies and dissected into its molecularorbital quantum entanglement patterns. Our analysis elucidates the anticipatedsinglet--triplet ground-state reversal of the CUO molecule diluted in differentnoble gas matrices and demonstrates that the strongest uranium-noble gasinteraction is found for CUOAr4 in its triplet configuration.

Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO