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The electronic and optical properties of various polycyclic aromatichydrocarbons (PAHs) with lower symmetry, namely, benzo[ghi]perylene(C$_{22}$H$_{12}$), benzo[a]coronene (C$_{28}$H$_{14}$), naphtho[2,3a]coronene(C$_{32}$H$_{16}$), anthra[2,3a]coronene (C$_{36}$H$_{18}$), andnaphtho[8,1,2-abc]coronene (C$_{30}$H$_{14}$) were investigated. For thepurpose, we performed electron-correlated calculations using screened, andstandard parameters in the $\pi$-electron Pariser-Parr-Pople (PPP) Hamiltonian,and the correlation effects were included, both for ground and excited states,using the multi-reference singles-doubles configuration-interaction (MRSDCI)methodology. PPP model Hamiltonian includes long-range Coulomb interactions,which increase the accuracy of our calculations. The results of ourcalculations predict that, with the increasing sizes of the coronenederivatives, optical spectra are red shifted, and the optical gaps decrease. Ineach spectrum, the first peak representing the optical gap is of moderateintensity, while the more intense peaks appear at higher energies. Our computedspectra are in good agreement with the available experimental data. For thepurpose of comparison, we also performed first-principles time-dependentdensity-functional theory (TDDFT) calculations of the optical gaps of thesemolecules using Gaussian basis functions, and found that they yielded valueslower than our CI results.

journal of physical chemistry. c./journal of physical chemistry. c

Pariser-Parr-Pople Model based Configuration-Interaction Study of Linear  Optical Absorption in Lower-Symmetry Polycyclic Aromatic Hydrocarbon  Molecules