Theoretical investigation on interactions of H2 absorption to CuXe cations I and II

Geometries, stabilities and interactions of H-2-absorption to CuXe cations at CCSD(T) theoretical level were investigated. T-shaped stable structures of H-2-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 CuMIDLINE HORIZONTAL ELLIPSISH2 and XeMIDLINE HORIZONTAL ELLIPSISH2 interactions. For CuXe2+, investigations show the break of H-H bonding upon H-2-absorption and it could be considered as H2XeCu2+. All the interactions were visualized by independent gradient model analysis.