A spectroscopic view on cosmic PAH emission

E Peeters, C Mackie, A Candian… - Accounts of chemical …, 2021 - ACS Publications
Conspectus Polycyclic aromatic hydrocarbon molecules (PAHs) are ubiquitously present at
high abundances in the Universe. They are detected through their infrared (IR) fluorescence …

Modeling Anharmonic Effects in the Vibrational Spectra of High-Frequency Modes

EL Sibert III - Annual Review of Physical Chemistry, 2023 - annualreviews.org
High-resolution vibrational spectra of C–H, O–H, and N–H stretches depend on both
molecular conformation and environment as well as provide a window into the frequencies …

How to VPT2: Accurate and intuitive simulations of CH stretching infrared spectra using VPT2+ K with large effective Hamiltonian resonance treatments

PR Franke, JF Stanton… - The Journal of Physical …, 2021 - ACS Publications
This article primarily discusses the utility of vibrational perturbation theory for the prediction
of X–H stretching vibrations with particular focus on the specific variant, second-order …

Anharmonicity and the IR emission spectrum of neutral interstellar PAH molecules

CJ Mackie, A Candian, TJ Lee… - The Journal of Physical …, 2022 - ACS Publications
The characteristics of the CH stretching and out-of-plane bending modes in polycyclic
aromatic hydrocarbon molecules are investigated using anharmonic density functional …

Accuracy and reliability in the simulation of vibrational spectra: A comprehensive benchmark of energies and intensities issuing from generalized vibrational …

Q Yang, M Mendolicchio, V Barone… - Frontiers in Astronomy …, 2021 - frontiersin.org
Vibrational spectroscopy represents an active frontier for the identification and
characterization of molecular species in the context of astrochemistry and astrobiology. As …

JWST: Deuterated PAHs, PAH nitriles, and PAH overtone and combination bands. I. Program description and first look

C Boersma, LJ Allamandola, VJ Esposito… - The Astrophysical …, 2023 - iopscience.iop.org
A first look is taken at the NIRSpec 1–5 μm observations from James Webb Space
Telescope program 1591 that targets seven objects along the low-mass stellar life cycle with …

PDRs4All-III. JWST's NIR spectroscopic view of the Orion Bar

E Peeters, E Habart, O Berné, A Sidhu… - Astronomy & …, 2024 - aanda.org
Context. JWST has taken the sharpest and most sensitive infrared (IR) spectral imaging
observations ever of the Orion Bar photodis-sociation region (PDR), which is part of the …

Probing the size and charge of polycyclic aromatic hydrocarbons

A Maragkoudakis, E Peeters… - Monthly Notices of the …, 2020 - academic.oup.com
We present a new method to accurately describe the ionization fraction and the size
distribution of polycyclic aromatic hydrocarbons (PAHs) within astrophysical sources. To this …

PDRs4All-IV. An embarrassment of riches: Aromatic infrared bands in the Orion Bar

R Chown, A Sidhu, E Peeters, AGGM Tielens… - Astronomy & …, 2024 - aanda.org
Context. Mid-infrared observations of photodissociation regions (PDRs) are dominated by
strong emission features called aromatic infrared bands (AIBs). The most prominent AIBs are …

The anharmonic quartic force field infrared spectra of hydrogenated and methylated PAHs

CJ Mackie, A Candian, X Huang, E Maltseva… - Physical Chemistry …, 2018 - pubs.rsc.org
Polycyclic aromatic hydrocarbons (PAHs) have been shown to be ubiquitous in a large
variety of distinct astrophysical environments and are therefore of great interest to …