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

ABSTRACT: Infrared spectra are computed for neutral and cationic clusters of Polycyclic Aromatic Hydrocarbon clusters, namely (C16H10)n=1,4(0/+) , 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.

SUBMITTER: Dontot L

PROVIDER: S-EPMC7116754 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature

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

Dontot Léo L Spiegelman Fernand F Zamith Sébastien S Rapacioli Mathias M

The European physical journal. D, Atomic, molecular, and optical physics 20201101 11

Infrared spectra are computed for neutral and cationic clusters of Polycyclic Aromatic Hydrocarbon clusters, namely ( C 16 H 10 ) n = 1 , 4 ( 0 / + ) , 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 ...[more]

PMID: 33597829

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Project description:The James Webb Space Telescope (JWST) will deliver an unprecedented quantity of high-quality spectral data over the 0.6-28 μm range. It will combine sensitivity, spectral resolution, and spatial resolution. Specific tools are required to provide efficient scientific analysis of such large data sets. Our aim is to illustrate the potential of unsupervised learning methods to get insights into chemical variations in the populations that carry the aromatic infrared bands (AIBs), more specifically polycyclic aromatic hydrocarbon (PAH) species and carbonaceous very small grains (VSGs). We present a method based on linear fitting and blind signal separation for extracting representative spectra for a spectral data set. The method is fast and robust, which ensures its applicability to JWST spectral cubes. We tested this method on a sample of ISO-SWS data, which resemble most closely the JWST spectra in terms of spectral resolution and coverage. Four representative spectra were extracted. Their main characteristics appear consistent with previous studies with populations dominated by cationic PAHs, neutral PAHs, evaporating VSGs, and large ionized PAHs, known as the PAH x population. In addition, the 3 μm range, which is considered here for the first time in a blind signal separation (BSS) method, reveals the presence of aliphatics connected to neutral PAHs. Each representative spectrum is found to carry second-order spectral signatures (e.g., small bands), which are connected with the underlying chemical diversity of populations. However, the precise attribution of theses signatures remains limited by the combined small size and heterogeneity of the sample of astronomical spectra available in this study. The upcoming JWST data will allow us to overcome this limitation. The large data sets of hyperspectral images provided by JWST analysed with the proposed method, which is fast and robust, will open promising perspectives for our understanding of the chemical evolution of the AIB carriers.

Dataset Information

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

Publications

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

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