Abstract
Several experimental values were reported for the binding energy of methyldiazonium ion, and they differ by 13 kcal/mol. Previous theoretical investigations also were associated with considerable uncertainty. The methyl cation affinity (MCA) of N 2 plays a crucial role as the anchor point for the absolute gas phase methyl cation affinity scale, and an accurate value is thus especially pertinent. To resolve this longstanding controversy, the reaction energy for the process CH 3 + +N 2 →CH 3 N 2 + has been determined using full fourth-order MOller-Plesset perturbation theory, CI theory (CID, CISD), quadratic CI theory (QCISD, QCISD(T)), Gaussian-1 (G1) and Gaussian-2 (G2) theory, and coupled cluster methods (CCD, CCSD, ST4CCD, CCSD(T)) with large basis sets
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