Document Type
Article
Publication Date
8-23-2023
Abstract
Anharmonic cascade emission simulations, herein evinced by full reproduction and deep insights into recent emission spectroscopy experiments of phenylacetylene, are integral to the future successful analysis of JWST observational spectra. Experimental infrared absorption experiments conducted in this study reveal a complex spectrum dominated by quantum effects that are uncovered by anharmonic computational analysis. From this work, it becomes clear that phenylacetylene exhibits strong resonance coupling between fundamental and two-quanta combination modes as well as giving indication for coupling with higher-order, three-quanta combination bands. This study benchmarks the development of advanced computational methods that will be extended to larger systems of astronomical relevance and those including isotopic substitution and side group functionalization with groups such as acetylene. The astrophysical implications of these results, including the potential for detection of acetylenic C–H stretches in space, are discussed in the vein of the impact polycyclic aromatic hydrocarbons have on astronomical infrared emission bands.
Recommended Citation
Esposito, V. J., Ferrari, P., Buma, W. J., Boersma, C., Mackie, C. J., Candian, A., … Tielens, A. G. G. M. (2024). Anharmonicity and deuteration in the IR absorption and emission spectrum of phenylacetylene. Molecular Physics, 122(7–8) https://doi.org/10.1080/00268976.2023.2261570
Copyright
Taylor & Francis
Creative Commons License
This work is licensed under a Creative Commons Attribution-Noncommercial 4.0 License
Included in
Biological and Chemical Physics Commons, Other Astrophysics and Astronomy Commons, Physical Chemistry Commons
Comments
This is an Accepted Manuscript version of an article accepted for publication in Molecular Physics, volume 122, in 2024. https://doi.org/10.1080/00268976.2023.2261570 It is deposited under the terms of the Creative Commons Attribution-NonCommercial License (http://creativecommons.org/licenses/by-nc/4.0/), which permits non-commercial re-use, distribution, and reproduction in any medium, provided the original work is properly cited.