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We investigate the role of Kekule and non-Kekule structures in the radicalcharacter of alternant polycyclic aromatic hydrocarbons (PAHs) usingthermally-assisted-occupation density functional theory (TAO-DFT), an efficientelectronic structure method for the study of large ground-state systems withstrong static correlation effects. Our results reveal that the studies ofKekule and non-Kekule structures qualitatively describe the radical characterof alternant PAHs, which could be useful when electronic structure calculationsare infeasible due to the expensive computational cost. In addition, ourresults support previous findings on the increase in radical character withincreasing system size. For alternant PAHs with the same number of aromaticrings, the geometrical arrangements of aromatic rings are responsible for theirradical character.

Role of Kekul\'e and Non-Kekul\'e Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study