English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Tools annual

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

Naphthalene (C10H8) is the simplest polycyclic aromatic hydrocarbon (PAH) andan important component in a series of astrochemical reactions involvinghydrocarbons. Its molecular charge state affects the stability of its isomericstructures, which is specially relevant in ionised astrophysical environments.We thus perform an extensive computational search for low-energy molecularstructures of neutral, singly, and multiply charged naphthalene and its isomerswith charge states +q = 0-4 and investigate their geometric properties andbonding situations. We find that isomerisation reactions should be frequent forhigher charged states and that open chains dominate their low-energystructures. We compute both the scaled-harmonic and anharmonic infrared spectraof selected low-energy species and provide the calculated scaling factors forthe naphthalene neutral, cation, and dication global minima. All simulatedspectra reproduce satisfactorily the experimental data and, thus, are adequatefor aiding observations. Moreover, the potential presence of these species inthe emission spectra of the circumnuclear regions of active galactic nuclei(AGNs), with high energetic X-ray photon fluxes, is explored using theexperimental value of the naphthalene photodissociation cross-section,\sigma_{ph-d}, to determine its half-life, t_{1/2}, at a photon energy of 2.5keV in a set of relevant sources. Finally, we show that the computed IR bandsof the triply and quadruply charged species are able to reproduce some featuresof the selected AGN sources.

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