The proton-bound rare gas compounds (RgHRg ')(+) (Rg=Ar, Kr, Xe) - a computational approach

Quantum chemical calculations have been performed on the various proton-bou nd rare gas dimers (RgHRg')(+) where Rg=Ar, Kr or Xe. A good agreement is o btained with respect to the experimental data for the antisymmetric stretch ing wavenumbers of the three RgHRg(+) cations. For the mixed (RgHRg')(+) ca tions the computational results disagree with the recent experimental assig nments (T. D. Fridgen and J. M. Parnis, J. Chem. Phys., 1998, 109, 2155) an d a reassignment based on solvation of the centrosymmetric cations KrHKr+ a nd XeHXe+ is proposed.