Ab initio calculations using a large basis, and including correlation effects using second-order Möller–Plesset perturbation theory have been used to calculate the structure and harmonic frequencies of the novel molecule [HCNKrF]+. These values are compared with the limited experimental data available and with the corresponding values for HCN and KrF+.
M. A. Vincent and I. H. Hillier, J. Chem. Soc., Faraday Trans. 2, 1989, 85, 1827 DOI: 10.1039/F29898501827
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