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Russian Journal of General Chemistry

, Volume 85, Issue 4, pp 790–795 | Cite as

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

  • S. G. Semenov
  • V. M. Shakhova
  • M. V. Makarova
Article

Abstract

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 h , 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.

Keywords

noble gas metal complex Au(II) Ag(II) Cu(II) Hg Cd Zn Ba Kr Xe molecular structure metastability quantum chemical simulation pseudo potential 

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Copyright information

© Pleiades Publishing, Ltd. 2015

Authors and Affiliations

  • S. G. Semenov
    • 1
    • 2
  • V. M. Shakhova
    • 1
    • 2
  • M. V. Makarova
    • 1
  1. 1.St. Petersburg State UniversitySt. PetersburgRussia
  2. 2.St. Petersburg Nuclear Physics InstituteGatchina, Leningrad oblastRussia

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