Abstract
RHF SCF 3-21G calculations are reported for the 1Σ +, 3 A′ and 1,3 A″ states of HCN and HCNH +, and the 1 A 1, 1,3 A 2 and 1,3 B 2 states of H 2CN +. Equilibrium electronic structures and the mechanism of adiabatic protonation are described qualitatively via Lewis/Resonance schematic representations. Calculated proton affinities suggest that relative to HCN( 1Σ +), HCN( 1,3 A″) is of enhanced basicity with respect to both C and N protonation, especially in the case of the former. Critical comparison is made with available theoretical and experimental results.
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