Dissociation of the Pyridazine Molecular Ion

摘要

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~+ isomers by the loss of Ni and the consecutive H loss. It is predicted that the methylenecyclopropene radical cation is the predominant product in the loss of N2 which is formed via the allenylcarbene radical cation, and CH2=C-OCH~= is the predominant product in the consecutive H loss.