Entanglement and Electronic Correlation in Polycyclic Aromatic Molecules

Based on the diagonalization of an effective Hamiltonian, we investigate the role of electronic correlation on the aromatic behavior of polycyclic aromatic hydrocarbons (PAHs). We show that for benzene and several examples of PAHs, a singular change in the electronic distribution happens at a relatively narrow range of the Coulomb interaction strength; in each case, the CC bond distribution pattern agrees with the known chemical behavior of the corresponding compound. We explore the link between electronic correlation and information entropy and show that several signatures of fluctuations in the one-particle entropy occur at the same range of values of the Coulomb parameter that correspond to a realistic bond-order distribution of the PAHs. These results indicate that the singular stability of the electronic distribution of aromatic compounds is associated with an optimum range of correlation effects, which can be understood in terms of the entanglement of the two sub-lattices of alternating carbon atoms and the presence of a localization transition of the overall electronic density.