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Register a new userInterstellar dehydrogenated PAH anions: vibrational spectra
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Added by
Mridusmita Buragohain
Publication date
2017
fields
Physics
and research's language is
English
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Interstellar Polycyclic Aromatic Hydrocarbon (PAH) molecules exist in diverse forms depending on the local physical environment. Formation of ionized PAHs (anions and cations) is favourable in the extreme conditions of the ISM. Besides in their pure form, PAHs are also likely to exist in substituted forms; for example, PAHs with functional groups, dehydrogenated PAHs etc. A dehydrogenated PAH molecule might subsequently form fullerenes in the ISM as a result of ongoing chemical processes. This work presents a Density Functional Theory (DFT) calculation on dehydrogenated PAH anions to explore the infrared emission spectra of these molecules and discuss any possible contribution towards observed IR features in the ISM. The results suggest that dehydrogenated PAH anions might be significantly contributing to the 3.3 {mu}m region. Spectroscopic features unique to dehydrogenated PAH anions are highlighted that may be used for their possible identification in the ISM. A comparison has also been made to see the size effect on spectra of these PAHs.
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Polycyclic Aromatic Hydrocarbon (PAH) molecules have been long proposed to be a major carrier of Unidentified Infrared (UIR) emission bands that have been observed ubiquitously in various astrophysical environments. These molecules can potentially be an efficient reservoir of deuterium. Once the infrared properties of the deuterium- containing PAHs are well understood both experimentally and theoretically, the interstellar UIR bands can be used as a valuable tool to infer the cause of the deuterium depletion in the ISM. Density Functional Theory (DFT) calculations have been carried out on deuterium-containing ovalene variants to study the infrared properties of these molecules. These include deuterated ovalene, cationic deuterated ovalene, deuteronated ovalene and deuterated-deuteronated ovalene. We present a D/H ratio calculated from our theoretical study to compare with the observationally proposed D/H ratio.
We report on the first detection of C3N- and C5N- towards the cold dark core TMC-1 in the Taurus region, using the Yebes 40 m telescope. The observed C3N/C3N- and C5N/C5N- abundance ratios are 140 and 2, respectively; that is similar to those found in the circumstellar envelope of the carbon-rich star IRC+10216. Although the formation mechanisms for the neutrals are different in interstellar (ion-neutral reactions) and circumstellar clouds (photodissociation and radical-neutral reactions), the similarity of the C3N/C3N- and C5N/C5N- abundance ratios strongly suggests a common chemical path for the formation of these anions in interstellar and circumstellar clouds. We discuss the role of radiative electronic attachment, reactions between N atoms and carbon chain anions Cn-, and that of H- reactions with HC3N and HC5N as possible routes to form CnN-. The detection of C5N- in TMC-1 gives strong support for assigning to this anion the lines found in IRC+10216, as it excludes the possibility of a metal-bearing species, or a vibrationally excited state. New sets of rotational parameters have been derived from the observed frequencies in TMC-1 and IRC+10216 for C5N- and the neutral radical C5N.
Polycyclic Aromatic Hydrocarbon (PAH) molecules have been long adjudged to contribute to the frequently detected distinct emission features at 3.3, 6.2, 7.7, 8.6, 11.2 and 12.7 {mu}m with weaker and blended features distributed in the 3-20 {mu}m region. The comparatively weaker 3.4 {mu}m emission feature has been attributed to have an aliphatic origin as carrier. PAH with aliphatic functional group attached to it is one of the proposed potential candidate carriers for the 3.4 {mu}m emission band, however, the assignment of carrier is still enigmatic. In this work, we employ Density Functional Theory (DFT) calculation on a symmetric and compact PAH molecule; coronene (C24H12) with aliphatic side group to investigate any spectral similarities with observed features at 3-4 {mu}m. The side groups considered in this study are -H (hydrogenated), -CH3 (methyl), -CH2-CH3 (ethyl) and -CH=CH2 (vinyl) functional groups. Considering the possible presence of deuterium (D) in PAHs, we also include D in the aliphatic side group to study the spectral behavior. We present a detailed analysis of the IR spectra of these molecules and discuss possible astrophysical implications.
The vibrationally resolved spectra of the pyrene cation and doubly-dehydrogenated pyrene cation (C$_{16}$H$_{10}$$^{.+}$; Py$^+$ and C$_{16}$H$_{8}$$^{.+}$; ddPy$^+$) are presented. Infrared predissociation spectroscopy is employed to measure the vibrational spectrum of both species using a cryogenically cooled 22-pole ion trap. The spectrum of Py$^+$ allows a detailed comparison with harmonic and anharmonic density functional theory (DFT) calculated normal mode frequencies. The spectrum of ddPy$^+$ is dominated by absorption features from two isomers (4,5-ddPy$^+$ and 1,2-ddPy$^+$) with, at most, minor contributions from other isomers. These findings can be extended to explore the release of hydrogen from interstellar PAH species. Our results suggest that this process favours the loss of adjacent hydrogen atoms.
The Galactic interstellar turbulence affects the density distribution and star formation. We introduce a new method of measuring interstellar turbulent density spectra by using the dispersion measures (DMs) of a large sample of pulsars. Without the need of invoking multiple tracers, we obtain nonuniversal density spectra in the multi-phase interstellar medium over different ranges of length scales. By comparing the analytical structure function of DMs with the observationally measured one in different areas of sky, we find a shallow density spectrum arising from the supersonic turbulence in cold interstellar phases, and a Kolmogorov-like density spectrum in the diffuse warm ionized medium (WIM). Both spectra extend up to hundreds of pc. On larger scales, we for the first time identify a steep density spectrum in the diffuse WIM extending up to several kpc. Our results show that the DMs of pulsars can provide unique new information on the interstellar turbulence.
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