Dissociation of the Pyridazine Molecular Ion

Abstract

We have explored the potential energy surface for the dissociation of the pyridazine molecular ion using G3 model calculations. The pathways have been obtained for the formation of five possible C4H4+center dot isomers by the loss of N-2 and the consecutive H-center dot loss. It is predicted that the methylenecyclopropene radical cation is the predominant product in the loss of N-2, which is formed via the allenylcarbene radical cation, and CH2=C-C CH+ is the predominant product in the consecutive H-center dot loss.