Optical absorption preceding resonant double photoionization of aromatic hydrocarbons hydrocarbons

Abstract

We analyze resonances in the double photoionization of a variety of aromatic hydrocarbons. The resonances reflect the breakup of quasi-bound electron pairs. The basic premise of this paper is that there is a direct connection between the quasi-bound pairs and resonant peaks in the optical absorption that are associated with doubly occupied sites on the perimeter and inside the perimeter of the molecule. The optical absorption leading to the high-energy resonance (approximately 40 eV), calculated from a many-site one-dimensional Hubbard model, has a peak at U, the electrostatic interaction energy for two electrons with antiparallel spins on the same carbon atom. In the model, there are also two satellites whose separation from the main resonance is approximately +/-10 eV suggesting that unresolved satellite structure may be contributing to the linewidth of the resonant peak. The low energy resonances (approximately 10 eV) involve carbon atoms located inside the perimeter, a configuration present only in pyrene and coronene (among the hydrocarbons studied). In the case of pyrene, which has two carbon atoms inside the perimeter, we employ a two-site Hubbard model to characterize the absorption leading to the quasi-bound state. A brief analysis of the double photoionization resonance of the heterocyclic inorganic molecule 1,3,5-triazine presented. We also discuss recent results for the double photoionization of the cyclic inorganic molecule tribromoborazine and the organic molecules furan, pyrrole, selenophene, and thiophene where the 2+ ion concentration varies linearly with the difference between the photon energy and the threshold energy. A theory for the linear behavior is outlined.