The geometries and harmonic vibrational frequencies for the structural isomers of CN2 and the corresponding cations are calculated at the B3LYP/6-311+g(2df) level. Adiabatic ionization energies are calculated at the G1, G2(MP2) and G2 levels for each of the isomers. Of the cations, the linear Cv molecule CNN+ is found to have the lowest energy. NCN+ (Dh) lies 0.2 eV higher in energy than CNN+. The CN+2 isomer has a cyclic structure with C2v symmetry. The adiabatic ionization energies of the radicals determined at the G2 level are IP(NCN, X̃3Σ-g) = 12.52 ± 0.07 eV, IP(CNN, X̃3Σ-) = 11.01 ± 0.07 eV and IP(cyc-CN2, X̃1A1) = 11.94 ± 0.07 eV.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry