The energetics of fragmentation of the naphthalene cation Original Research Article

The energetics of acetylene loss from the naphthalene cation and the relative stabilities of the three most probable cationic fragments have been investigated using the CIPSI method and CASSCF plus CI treatments. Theoretical results, which are in agreement with experimental data when available, point to the benzocyclobutadiene cation as a possible product of polycyclic aromatic hydrocarbon (PAH) fragmentation in the interstellar medium.