Abstract
Geometries, stabilities and interactions of H2-absorption to CuXe cations at CCSD(T) theoretical level were investigated. T-shaped stable structures of H2-absorption to Cu or Xe atoms with different dissociation energies were found for CuXe+. Analysis of electron density functions, delocalization index and AIM theory suggest the partial covalent character and vdW character for three-atom Cu⋯H2 and Xe⋯H2 interactions. For CuXe2+, investigations show the break of H–H bonding upon H2-absorption and it could be considered as H2XeCu2+. All the interactions were visualized by independent gradient model analysis.
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