Ab initio calculations of the structure and harmonic frequencies of the fluoro(hydrocyano)krypton(II) cation [HCN–Kr–F]+

Abstract

The structure and harmonic frequencies of the [HCN–Kr–F]⁺ cation have been calculated with the inclusion of correlation effects; excellent agreement with the limited experimental vibrational data is found and the calculations clearly suggest a stronger Kr–F bond compared to that in KrF₂.