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Collisional energy transfer in the CO–CO system

An accurate determination of the physical conditions in astrophysical environments relies on the modeling of molecular spectra. In such environments, densities can be so low (n ≪ 10(10) cm(−3)) that local thermodynamical equilibrium conditions cannot be maintained. Hence, radiative and collisional p...

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Autores principales: Żółtowski, Michał, Loreau, Jérôme, Lique, François
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9116445/
https://www.ncbi.nlm.nih.gov/pubmed/35510882
http://dx.doi.org/10.1039/d2cp01065h
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author Żółtowski, Michał
Loreau, Jérôme
Lique, François
author_facet Żółtowski, Michał
Loreau, Jérôme
Lique, François
author_sort Żółtowski, Michał
collection PubMed
description An accurate determination of the physical conditions in astrophysical environments relies on the modeling of molecular spectra. In such environments, densities can be so low (n ≪ 10(10) cm(−3)) that local thermodynamical equilibrium conditions cannot be maintained. Hence, radiative and collisional properties of molecules are needed to correctly model molecular spectra. For comets at large heliocentric distances, the production of carbon monoxide (CO) gas is found to be larger than the production of water, so that molecular excitation will be induced by collisions with CO molecules. This paper presents new scattering calculations for the collisional energy transfer in CO–CO collisions. Using the quantum coupled states approach, cross sections and rate coefficients are provided between the first 37 rotational states of the CO–CO system. Cross sections were calculated for energies up to 800 cm(−1), and excitation rate coefficients were derived for temperatures up to 100 K. In comparison with data available in the literature, significant differences were found, especially for the dominant transitions. Due to the high cost of the calculations, we also investigated the possibility of using an alternative statistical approach to extend our calculations both in terms of rotational states and temperatures considered. The use of these new collisional data should help in accurately deriving the physical conditions in CO-dominated comets.
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spelling pubmed-91164452022-06-13 Collisional energy transfer in the CO–CO system Żółtowski, Michał Loreau, Jérôme Lique, François Phys Chem Chem Phys Chemistry An accurate determination of the physical conditions in astrophysical environments relies on the modeling of molecular spectra. In such environments, densities can be so low (n ≪ 10(10) cm(−3)) that local thermodynamical equilibrium conditions cannot be maintained. Hence, radiative and collisional properties of molecules are needed to correctly model molecular spectra. For comets at large heliocentric distances, the production of carbon monoxide (CO) gas is found to be larger than the production of water, so that molecular excitation will be induced by collisions with CO molecules. This paper presents new scattering calculations for the collisional energy transfer in CO–CO collisions. Using the quantum coupled states approach, cross sections and rate coefficients are provided between the first 37 rotational states of the CO–CO system. Cross sections were calculated for energies up to 800 cm(−1), and excitation rate coefficients were derived for temperatures up to 100 K. In comparison with data available in the literature, significant differences were found, especially for the dominant transitions. Due to the high cost of the calculations, we also investigated the possibility of using an alternative statistical approach to extend our calculations both in terms of rotational states and temperatures considered. The use of these new collisional data should help in accurately deriving the physical conditions in CO-dominated comets. The Royal Society of Chemistry 2022-04-25 /pmc/articles/PMC9116445/ /pubmed/35510882 http://dx.doi.org/10.1039/d2cp01065h Text en This journal is © the Owner Societies https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Żółtowski, Michał
Loreau, Jérôme
Lique, François
Collisional energy transfer in the CO–CO system
title Collisional energy transfer in the CO–CO system
title_full Collisional energy transfer in the CO–CO system
title_fullStr Collisional energy transfer in the CO–CO system
title_full_unstemmed Collisional energy transfer in the CO–CO system
title_short Collisional energy transfer in the CO–CO system
title_sort collisional energy transfer in the co–co system
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9116445/
https://www.ncbi.nlm.nih.gov/pubmed/35510882
http://dx.doi.org/10.1039/d2cp01065h
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