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| Main Authors: | , , , |
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| Format: | Preprint |
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2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2406.02036 |
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| _version_ | 1866916273231757312 |
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| author | Demes, Sándor Bop, Cheikh Tidiane Khalifa, Malek Ben Lique, François |
| author_facet | Demes, Sándor Bop, Cheikh Tidiane Khalifa, Malek Ben Lique, François |
| contents | Recent astronomical observations revealed an increasing molecular complexity in the interstellar medium through the detection of a series of large cyclic carbon species. To correctly interpret these detections, a complex analysis is necessary that takes into account the non-local thermodynamic equilibrium (non-LTE) conditions of the emitting media (e.g. when energy level populations deviate from a Boltzman distribution). This requires proper state-to-state collisional data for the excitation and de-excitation processes of the molecular levels. Cyclopentadiene (c-C5H6), which was recently detected in multiple cold interstellar clouds, is extensively studied in many aspects due to its large importance for chemistry in general. At the same time, there are no collisional data available for this species, which are necessary for a more precise interpretation of the corresponding detections. In this work, we first provide an accurate 3D rigid-rotor interaction potential for the [c-C5H6 + He] complex from high-level of ab initio theories, which has been used to study their inelastic collision by the exact close coupling quantum scattering method. To the best of our knowledge, this is the first study where this method is systematically applied to treat the dynamics of molecular collisions involving more than ten atoms. We also analyse the collisional propensity rules and the differences in contrast to calculations, where the approximate coupled states scattering methods is used. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_02036 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | First close-coupling study of the excitation of a large cyclic molecule: collision of c-C5H6 with He Demes, Sándor Bop, Cheikh Tidiane Khalifa, Malek Ben Lique, François Atomic and Molecular Clusters Chemical Physics Recent astronomical observations revealed an increasing molecular complexity in the interstellar medium through the detection of a series of large cyclic carbon species. To correctly interpret these detections, a complex analysis is necessary that takes into account the non-local thermodynamic equilibrium (non-LTE) conditions of the emitting media (e.g. when energy level populations deviate from a Boltzman distribution). This requires proper state-to-state collisional data for the excitation and de-excitation processes of the molecular levels. Cyclopentadiene (c-C5H6), which was recently detected in multiple cold interstellar clouds, is extensively studied in many aspects due to its large importance for chemistry in general. At the same time, there are no collisional data available for this species, which are necessary for a more precise interpretation of the corresponding detections. In this work, we first provide an accurate 3D rigid-rotor interaction potential for the [c-C5H6 + He] complex from high-level of ab initio theories, which has been used to study their inelastic collision by the exact close coupling quantum scattering method. To the best of our knowledge, this is the first study where this method is systematically applied to treat the dynamics of molecular collisions involving more than ten atoms. We also analyse the collisional propensity rules and the differences in contrast to calculations, where the approximate coupled states scattering methods is used. |
| title | First close-coupling study of the excitation of a large cyclic molecule: collision of c-C5H6 with He |
| topic | Atomic and Molecular Clusters Chemical Physics |
| url | https://arxiv.org/abs/2406.02036 |