Rotational excitation cross sections for chloronium based on a new 5D interaction potential with molecular hydrogen
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866912172497436672 |
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| author | Demes, Sándor Kędziera, Dariusz Faure, Alexandre Lique, François |
| author_facet | Demes, Sándor Kędziera, Dariusz Faure, Alexandre Lique, François |
| contents | Chloronium (H$_2$Cl$^+$) is an important intermediate of Cl-chemistry in space. The accurate knowledge of its collisional properties allows a better interpretation of the corresponding observations in interstellar clouds and therefore a better estimation of its abundance in these environments. While the ro-vibrational spectroscopy of H$_2$Cl$^+$ is well known, the studies of its collisional excitation are rather limited and these are available for the interaction with helium atoms only. We provide a new 5-dimensional rigid-rotor potential energy surface for the interaction of H$_2$Cl$^+$ with H$_2$, calculated from explicitly correlated coupled cluster ab initio theory, which was fitted then with a set of analytical functions, allowing to perform scattering calculations using accurate quantum theories. We analyze the collision-energy-dependence of the rotational state-to-state cross sections and the temperature dependence of the corresponding thermal rate coefficients, with a particular attention on the collisional propensity rules. When comparing our results for collisions with H$_2$ with those obtained with He as a colliding partner, we found very significant differences with non-linear scaling trends, which proves again that He is not a suitable proxy for collisions between hydride molecules and molecular hydrogen, the most abundant gas particle in the interstellar medium. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_20808 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Rotational excitation cross sections for chloronium based on a new 5D interaction potential with molecular hydrogen Demes, Sándor Kędziera, Dariusz Faure, Alexandre Lique, François Chemical Physics Astrophysics of Galaxies Instrumentation and Methods for Astrophysics Chloronium (H$_2$Cl$^+$) is an important intermediate of Cl-chemistry in space. The accurate knowledge of its collisional properties allows a better interpretation of the corresponding observations in interstellar clouds and therefore a better estimation of its abundance in these environments. While the ro-vibrational spectroscopy of H$_2$Cl$^+$ is well known, the studies of its collisional excitation are rather limited and these are available for the interaction with helium atoms only. We provide a new 5-dimensional rigid-rotor potential energy surface for the interaction of H$_2$Cl$^+$ with H$_2$, calculated from explicitly correlated coupled cluster ab initio theory, which was fitted then with a set of analytical functions, allowing to perform scattering calculations using accurate quantum theories. We analyze the collision-energy-dependence of the rotational state-to-state cross sections and the temperature dependence of the corresponding thermal rate coefficients, with a particular attention on the collisional propensity rules. When comparing our results for collisions with H$_2$ with those obtained with He as a colliding partner, we found very significant differences with non-linear scaling trends, which proves again that He is not a suitable proxy for collisions between hydride molecules and molecular hydrogen, the most abundant gas particle in the interstellar medium. |
| title | Rotational excitation cross sections for chloronium based on a new 5D interaction potential with molecular hydrogen |
| topic | Chemical Physics Astrophysics of Galaxies Instrumentation and Methods for Astrophysics |
| url | https://arxiv.org/abs/2412.20808 |