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Article Dans Une Revue The European Physical Journal D : Atomic, molecular, optical and plasma physics Année : 2020

Dependence upon charge of the vibrational spectra of small Polycyclic Aromatic Hydrocarbon clusters: the example of pyrene

Résumé

Infrared spectra are computed for neutral and cationic clusters of Polycyclic Aromatic Hydrocarbon clusters, namely (C16H10) (0/+) n=1,4 , using the Density Functional based Tight Binding scheme combined with a Configuration Interaction scheme (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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Dates et versions

hal-02989143 , version 1 (05-11-2020)

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Léo Dontot, Fernand Spiegelman, Sébastien Zamith, Mathias Rapacioli. Dependence upon charge of the vibrational spectra of small Polycyclic Aromatic Hydrocarbon clusters: the example of pyrene. The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2020, 74 (11), pp.216. ⟨10.1140/epjd/e2020-10081-0⟩. ⟨hal-02989143⟩
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