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

Paweł Tecmer, Katharina Boguslawski, O. Legeza, Markus Reiher

Research output: Article

32 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)719-727
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number2
DOIs
Publication statusPublished - jan. 14 2014

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Quantum entanglement
Noble Gases
Ground state
rare gases
ground state
Complexation
matrices
Quantum chemistry
Molecules
Uranium
quantum chemistry
Molecular orbitals
uranium
molecules
molecular orbitals
interactions
configurations
predictions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO. / Tecmer, Paweł; Boguslawski, Katharina; Legeza, O.; Reiher, Markus.

In: Physical Chemistry Chemical Physics, Vol. 16, No. 2, 14.01.2014, p. 719-727.

Research output: Article

Tecmer, Paweł ; Boguslawski, Katharina ; Legeza, O. ; Reiher, Markus. / Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO. In: Physical Chemistry Chemical Physics. 2014 ; Vol. 16, No. 2. pp. 719-727.
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