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

TL;DR

This study investigates how noble gas matrices influence the spin ground state of CUO, revealing entanglement patterns and predicting a singlet-triplet reversal in different noble gas environments.

Contribution

It provides a detailed quantum entanglement analysis of CUO-noble gas complexes and predicts ground state reversals, advancing understanding of noble gas effects on actinide molecules.

Findings

CUO in noble gases exhibits a singlet-triplet ground state reversal.

CUOAr4 in triplet form shows the strongest noble gas interaction.

Quantum entanglement patterns elucidate complexation effects.

Abstract

The accurate description of the complexation of the CUO molecule by Ne and Ar noble gas matrices represents a challenging task for present-day quantum chemistry. Especially, the accurate prediction of the spin ground state of different CUO--noble-gas complexes remains elusive. In this work, the interaction of the CUO unit with the surrounding noble gas matrices is investigated in terms of complexation energies and dissected into its molecular orbital quantum entanglement patterns. Our analysis elucidates the anticipated singlet--triplet ground-state reversal of the CUO molecule diluted in different noble gas matrices and demonstrates that the strongest uranium-noble gas interaction is found for CUOAr4 in its triplet configuration.