The proton-bond rate gas compounds (RgHRg')~+ (Rg = Ar, Kr, Xe)-a computational approach

摘要

Quantum chemical calculations have been performed on the various proton-bound rare gas dimers (RgHRg')~+ where Rg = A, Kr or Xe. A good agreement is obtained with respect to the experimental data for the antisymmetric stretching wavenumbers of the three RgHRg~+ cations. For the mixed (RgHRg')~+ cations the computational results disagree with the recent experimental assignments (T. D. Fridgen and J. M. Parnis, J. Chem. Phys., 1998, 109, 2155) and a reassignment based on solvation of the centrosymmetric cations KrHKr~+ and XeHXe~+ is proposed.