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Keywords:

  • closed-shell interaction;
  • energy decomposition analysis;
  • CAM-B3LYP;
  • gold

Interactions between noble metals and rare gases have become an interesting topic over the last few years. In this work, a computational study of the open-shell (d10s1) and closed-shell (d10s and d10s2) noble metals (M = Cu, Ag, and Au) with three heaviest rare gas atoms (Rg = Kr, Xe, and Rn) has been performed. Potential energy curves based on ab initio [MP2, MP4, QCISD, and CCSD(T)] and DFT functionals (M06-2X and CAM-B3LYP) were obtained for ionic and neutral AuXe complexes. Dissociation energies indicate that neutral metals have the lowest and cationic metals have the highest affinities for interaction with rare gas atoms. For the same metals, there is a continuous increase in dissociation energies (De) from Kr to Rn. The nature of bonding and the trend of De and equilibrium bond lengths (Re) have been interpreted by means of quantum theory of atoms in molecules, natural bond orbital, and energy decomposition analysis. © 2013 Wiley Periodicals, Inc.