Abstract
Infrared spectra are computed for neutral and cationic clusters of Polycyclic Aromatic Hydrocarbon molecules, namely \( {({\mathrm{C}}_{16}{\mathrm{H}}_{10})}_{n=\mathrm{1,4}}^{(0/+)}\), using the Density Functional based Tight Binding scheme combined with a Configuration Interaction (DFTB-CI) in the double harmonic approximation. Cross-comparison is carried out with DFT and simple DFTB. Similarly to the monomer cation, the IR spectra of cluster cations are characterized by a depletion of the intensity of the CH stretch modes around 3000 cm−1, with a weak revival for n = 3 and 4. The in-plane CCC modes in the region 1400–2000 cm−1 are enhanced while the CH bending modes in the range 700–1000 cm−1 are significantly weakened with respect to the monomer cation, in particular for n = 2. Finally, soft modes corresponding to diedral fluctuations of the monomers within the central stack of the ion structure, possibly mixed with monomer folding, are also observed in the region 70–120 cm−1.
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Contribution to the Topical Issue “Atomic Cluster Collisions (2019)”, edited by Alexey Verkhovtsev, Pablo de Vera, Nigel J. Mason, Andrey V. Solov’yov.
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Dontot, L., Spiegelman, F., Zamith, S. et al. Dependence upon charge of the vibrational spectra of small Polycyclic Aromatic Hydrocarbon clusters: the example of pyrene. Eur. Phys. J. D 74, 216 (2020). https://doi.org/10.1140/epjd/e2020-10081-0
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DOI: https://doi.org/10.1140/epjd/e2020-10081-0