Ab initio calculations of the structure and harmonic frequencies of the fluoro(hydrocyano)krypton(II) cation [HC
N–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.