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Vibrational and Electronic Spectra of Silole: A Theoretical PT2-DFT Anharmonic and TD-DFT Study

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Journal of Applied Spectroscopy Aims and scope

IR, Raman, and electronic spectra of silole have been investigated in vacuum using density functional theory (DFT) methods. Vibrational anharmonic wavenumbers have been computed through the second-order perturbation theory using the B3LYP functional. Anharmonic contributions reduce the harmonic wavenumbers, thus improving the agreement with experiment, the largest anharmonic corrections being found for the C–H stretches (140–165 cm–1, 4–5 %). Electronic spectra have been calculated through the time-dependent DFT procedure using conventional (B3LYP, PBE0) and long-range corrected (CAM-B3LYP, ωB97X-D, LC-ωPBE) functionals. The best performance is shown by the PBE0 method, which reproduces the experimental wavelength of the HOMO-LUMO excitation within 1 nm (+0.4 %).

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Authors and Affiliations

  1. University of Catania, Viale A. Doria 6, Catania, 95125, Italy

    A. Alparone

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Correspondence to A. Alparone.

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Abstract of article is published in Zhurnal Prikladnoi Spektroskopii, Vol. 81, No. 2, p. 324, March–April, 2014.

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Alparone, A. Vibrational and Electronic Spectra of Silole: A Theoretical PT2-DFT Anharmonic and TD-DFT Study. J Appl Spectrosc 81, 320–327 (2014). https://doi.org/10.1007/s10812-014-9931-8

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