Abstract
We give an overview of a few recent developments and applications of the Density Functional Tight Binding approach for quantum modelling of relatively large atomic and molecular clusters of astrophysical interest. New results on the structural, energetic and spectral properties of carbon clusters and PAH clusters are highlighted, such as the possible contribution of the C\(_\textbf{60}\) “cage” isomers’ family to interstellar IR emission and UV-bump absorption features. We also show that spectra of PAH clusters present some characteristic signatures (electronic charge excitation bands) in the near IR and slight perturbations of the vibrational mid-IR isolated PAH spectra. Finally, we evidence that fast (i.e. non statistical) dissociation can be an efficient process in photo- or collision induced dissociation of PAH clusters.
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Rapacioli, M., Spiegelman, F., Simon, A. (2023). Structural, Dynamical and Spectroscopic Properties of Atomic Carbon Clusters and Clusters of Polycyclic Aromatic Hydrocarbons. In: Mennella, V., Joblin, C. (eds) European Conference on Laboratory Astrophysics ECLA2020. ECLA 2021. Astrophysics and Space Science Proceedings, vol 59. Springer, Cham. https://doi.org/10.1007/978-3-031-29003-9_17
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