Structure, stability, and vibrational spectrum of HCNKrF+
Abstract
Non-relativistic quantum chemical ab initio calculations including electron correlation effects have been carried out for the electronic ground state of HCNKrF+, the first experimentally observed stable compound with a nitrogen–krypton bond; the geometrical structure, the stability towards dissociation into HCN and KrF+, and the harmonic vibrational spectrum have been determined computationally and are compared with the experimental results.