Quantum chemical study of structure of ionic complexes of I and II groups metals with xenon or krypton

Point symmetry groups and equilibrium structure parameters of the following complexes of gold, silver, copper, mercury, cadmium, zinc, and barium with xenon and krypton have been determined using (U)PBE0/SDD and (U)MP2/SDD quantum chemical methods: MtNg (2) (+) (D (ah) , C (2v) ); AuNg (3) (2+) , AgNg (3) (2+) , and CuNg (3) (2+) (C (2v) ); HgNg (3) (2+) , CdNg (3) (2+) , ZnNg (3) (2+) , and BaNg (3) (2+) (D (3h) ); AuNg (4) (2+) and AgNg (4) (2+) (D (4h) ); CuNg (4) (2+) (D (2d) , flattened out tetrahedron); HgNg (4) (2+) , CdNg (4) (2+) , ZnNg (4) (2+) , BaNg (4) (2+) , and MtNg (4) (2+) (T (d) ). The computed free energies of decomposition into the single-charged MtNg (2) (+) and Ng (2) (+) cations show metastability of the twice-charged complexes of Au(II), Ag(II), Cu(II), Hg(II), Cd(II), and Zn(II) with four atoms of xenon or krypton.