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

Jan Lundell; Mika Pettersson; Markku Räsänen

doi:10.1039/A904242C

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Physical Chemistry Chemical Physics

Issue 18, 1999

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

Jan Lundell , Mika Pettersson and Markku Räsänen

Phys. Chem. Chem. Phys., 1999, 1, 4151-4155

DOI: 10.1039/A904242C

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Quantum chemical calculations have been performed on the various proton-bound rare gas dimers (RgHRg′)⁺ where Rg=Ar, 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.

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Physical Chemistry Chemical Physics

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

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