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Quantum Simulation Quantum Chemistry

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

arXiv
Authors: Pawel Tecmer, Katharina Boguslawski, Ors Legeza, Markus Reiher

Year

2013

Paper ID

33300

Status

Preprint

Abstract Read

~2 min

Abstract Words

105

Citations

N/A

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.

Why This Paper Matters

  • This paper contributes to the Quantum Simulation research area in the Quantum Articles archive.
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  • 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.

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References & Citation Signals

[1] DOI https://doi.org/arXiv:1308.2019 [2] arXiv https://arxiv.org/abs/1308.2019 [3] Publisher https://arxiv.org/abs/1308.2019

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