Electronic Spectroscopy of Anthracene Cations and Protonated Anthracene in the Search for Carriers of Diffuse Interstellar Bands

Meyer, Miriam; Martini, Paul; Schiller, Arne; Krasnokutski, Serge A.; Scheier, P.

doi:10.3847/1538-4357/abf93e

Cited by 19 publications

(24 citation statements)

References 42 publications

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“…Furthermore, even for highly valence-excited states of the naphthalene cation, relaxation pathways to the ground state due to vibronic coupling and conical intersections are present (Marciniak et al 2015;Reitsma et al 2019). This trend, which is also observed for larger PAHs (Wenzel et al 2020), corroborates the hypothesis that multiply charged PAHs (Tielens 2008;Zhen et al 2017Zhen et al , 2018Banhatti et al 2021), together with their nitrogendoped, phosphorus-doped, and protonated counterparts (Mattioda et al 2008;Ricks et al 2009;Álvaro Galué & Díaz Leines 2017;Meyer et al 2021;Oliveira et al 2021), are also viable candidates as carriers of the unidentified infrared (UIR) bands.…”

Section: Introductionmentioning

confidence: 61%

Multiply charged naphthalene and its C10H8 isomers: bonding, spectroscopy and implications in AGN environments

Santos,

Fantuzzi,

Quitián-Lara

et al. 2022

Preprint

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Naphthalene (C 10 H 8 ) is the simplest polycyclic aromatic hydrocarbon (PAH) and an important component in a series of astrochemical reactions involving hydrocarbons. Its molecular charge state affects the stability of its isomeric structures, which is specially relevant in ionised astrophysical environments. We thus perform an extensive computational search for low-energy molecular structures of neutral, singly, and multiply charged naphthalene and its isomers with charge states +𝑞 = 0−4 and investigate their geometric properties and bonding situations. We find that isomerisation reactions should be frequent for higher charged states and that open chains dominate their low-energy structures. We compute both the scaled-harmonic and anharmonic infrared spectra of selected low-energy species and provide the calculated scaling factors for the naphthalene neutral, cation, and dication global minima. All simulated spectra reproduce satisfactorily the experimental data and, thus, are adequate for aiding observations. Moreover, the potential presence of these species in the emission spectra of the circumnuclear regions of active galactic nuclei (AGNs), with high energetic X-ray photon fluxes, is explored using the experimental value of the naphthalene photodissociation cross-section, 𝜎 𝑝ℎ−𝑑 , to determine its half-life, 𝑡 1/2 , at a photon energy of 2.5 keV in a set of relevant sources. Finally, we show that the computed IR bands of the triply and quadruply charged species are able to reproduce some features of the selected AGN sources.

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Section: Introductionmentioning

confidence: 61%

Multiply charged naphthalene and its C10H8 isomers: bonding, spectroscopy and implications in AGN environments

Santos,

Fantuzzi,

Quitián-Lara

et al. 2022

Preprint

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“…Besides C 60 , we performed UV‐vis spectroscopy on cations of corannulene (Gatchell et al, 2019), anthracene (Meyer et al, 2021), and dimer cations of cesium (Kranabetter et al, 2019), and rubidium (Albertini, Martini, et al, 2021). Currently, a new setup is under construction that enables the determination of the absorption spectra of a mass‐selected ion by the emergence of the photoproduct instead via depletion of the precursor ion.…”

Section: Ionization Of Doped Helium Dropletsmentioning

confidence: 99%

Chemistry and physics of dopants embedded in helium droplets

Albertini

Gruber

Zappa

et al. 2021

Mass Spectrometry Reviews

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Helium droplets represent a cold inert matrix, free of walls with outstanding properties to grow complexes and clusters at conditions that are perfect to simulate cold and dense regions of the interstellar medium. At sub-Kelvin temperatures, barrierless reactions triggered by radicals or ions have been observed and studied by optical spectroscopy and mass spectrometry. The present review summarizes developments of experimental techniques and methods and recent results they enabled.

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“…In fact, the helium hydride ion is considered to be the first molecule being formed in relevant quantities in the early universe . In laboratory experiments, He-tagged ions represent ideal targets for action spectroscopy, as recently demonstrated in several laboratories. − The weak binding energy leads to small line shifts with respect to the isolated ions and is at the same time a confirmation for vibrationally cold ions.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of Helium on Small Cationic PAHs: Influence of Hydrocarbon Structure on the Microsolvation Pattern

et al. 2021

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The adsorption of up to ∼100 helium atoms on cations of the planar polycyclic aromatic hydrocarbons (PAHs) anthracene, phenanthrene, fluoranthene, and pyrene was studied by combining helium nanodroplet mass spectrometry with classical and quantum computational methods. Recorded time-of-flight mass spectra reveal a unique set of structural features in the ion abundance as a function of the number of attached helium atoms for each of the investigated PAHs. Path-integral molecular dynamics simulations were used with a polarizable potential to determine the underlying adsorption patterns of helium around the studied PAH cations and in good general agreement with the experimental data. The calculated structures of the helium–PAH complexes indicate that the arrangement of adsorbed helium atoms is highly sensitive toward the structure of the solvated PAH cation. Closures of the first solvation shell around the studied PAH cations are suggested to lie between 29 and 37 adsorbed helium atoms depending on the specific PAH cation. Helium atoms are found to preferentially adsorb on these PAHs following the commensurate pattern common for graphitic surfaces, in contrast to larger carbonaceous molecules like corannulene, coronene, and fullerenes that exhibit a 1 × 1 commensurate phase.

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Electronic Spectroscopy of Anthracene Cations and Protonated Anthracene in the Search for Carriers of Diffuse Interstellar Bands

Cited by 19 publications

References 42 publications

Multiply charged naphthalene and its C10H8 isomers: bonding, spectroscopy and implications in AGN environments

Multiply charged naphthalene and its C10H8 isomers: bonding, spectroscopy and implications in AGN environments

Chemistry and physics of dopants embedded in helium droplets

Adsorption of Helium on Small Cationic PAHs: Influence of Hydrocarbon Structure on the Microsolvation Pattern

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