Abstract
Time-dependent density functional theory (TD-DFT) calculations are performed to systematically investigate the absorption and emission properties of α-oligothiophenes taking into account of various functionals, basis sets and bulk solvent effects. The effects of different functionals on the optical properties are investigated employing global and meta hybrid functionals B3LYP, M06 and also with range separated hybrid functionals like ωB97XD and CAM-B3LYP. The results are further assessed to test their validity against the available experimental data. The bulk solvent effects are introduced by the linear response (LR) and the state specific (SS) models in the framework of the polarizable continuum model (PCM). Pople type of basis sets has been employed and the role of inclusion of polarized and diffused functions in the basis sets in determining the optical properties is investigated. The long-range correction scheme in CAM-B3LYP is found to produce accurate results for the excitation energies very much in agreement with the experimental data.
Published Version
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