Activation energies for fragmentation channels of anthracene dications—experiment and theory

Abstract

We have studied the fragmentation of the polycyclic aromatic hydrocarbon anthracene (C14H10) after double electron transfer to a 5 keV proton. The excitation energies leading to the most relevant dissociation and fission channels of the resulting molecular dication were directly determined experimentally. Density functional theory calculations were performed to explore the potential energy surfaces on which the fragmentation dynamics proceed. There is clear experimental evidence for a dominance of fission into C11H+7–C3H+3 over C2H+2 loss. The energetic ordering of the dissociation and fission channels and the kinetic energy releases are in good agreement with the theoretical results. It can be concluded that the unique combination of experiment and theory presented here is an excellent tool to study the fragmentation of complex molecular ions in unprecedented detail.