A spectroscopic view on cosmic PAH emission
Conspectus Polycyclic aromatic hydrocarbon molecules (PAHs) are ubiquitously present at
high abundances in the Universe. They are detected through their infrared (IR) fluorescence …
high abundances in the Universe. They are detected through their infrared (IR) fluorescence …
Quantum astrochemical spectroscopy
RC Fortenberry - International Journal of Quantum Chemistry, 2017 - Wiley Online Library
In this review, the origins of astrochemistry and the initial applications of quantum chemistry
to the discovery of new molecules in space are discussed. Furthermore, more recent …
to the discovery of new molecules in space are discussed. Furthermore, more recent …
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 …
of X–H stretching vibrations with particular focus on the specific variant, second-order …
F12-TZ-cCR: a methodology for faster and still highly accurate quartic force fields
AG Watrous, BR Westbrook… - The Journal of Physical …, 2021 - ACS Publications
The F12-TZ-cCR quartic force field (QFF) methodology, defined here as CCSD (T)-F12b/cc-
pCVTZ-F12 with further corrections for relativity, is introduced as a cheaper and even more …
pCVTZ-F12 with further corrections for relativity, is introduced as a cheaper and even more …
Predicting infrared spectra with message passing neural networks
Infrared (IR) spectroscopy remains an important tool for chemical characterization and
identification. Chemprop-IR has been developed as a software package for the prediction of …
identification. Chemprop-IR has been developed as a software package for the prediction of …
Anharmonicity and the IR emission spectrum of neutral interstellar PAH molecules
The characteristics of the CH stretching and out-of-plane bending modes in polycyclic
aromatic hydrocarbon molecules are investigated using anharmonic density functional …
aromatic hydrocarbon molecules are investigated using anharmonic density functional …
[HTML][HTML] Accuracy and reliability in the simulation of vibrational spectra: A comprehensive benchmark of energies and intensities issuing from generalized vibrational …
Vibrational spectroscopy represents an active frontier for the identification and
characterization of molecular species in the context of astrochemistry and astrobiology. As …
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 …
Telescope program 1591 that targets seven objects along the low-mass stellar life cycle with …
[HTML][HTML] PDRs4All-III. JWST's NIR spectroscopic view of the Orion Bar
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 …
observations ever of the Orion Bar photodis-sociation region (PDR), which is part of the …
[HTML][HTML] PDRs4All-IV. An embarrassment of riches: Aromatic infrared bands in the Orion Bar
Context. Mid-infrared observations of photodissociation regions (PDRs) are dominated by
strong emission features called aromatic infrared bands (AIBs). The most prominent AIBs are …
strong emission features called aromatic infrared bands (AIBs). The most prominent AIBs are …