The dissociation energy of CN and C2

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Abstract
The dissociation energies of CN and C2 are determined with multireference configuration‐ interaction calculations utilizing very large Gaussian basis sets. Valence level one‐particle errors, such as basis set incompleteness and basis set superposition error, are essentially eliminated by extrapolation. The errors in the correlation, or n particle, treatment are considered in detail. The effect of 1s correlation is computed using the averaged coupled‐pair functional approach. Our best estimate for C2 is in very good agreement with the recent experimental result by Urdahl et al. Our best D0 value for CN is 7.72±0.04 eV. This is larger than previous theoretical values and in good agreement with the recent experimental result (7.738±0.02 eV) of Huang et al. The origin of the differences between the current D0 and our previous theoretical value is discussed.