The Astrochemistry Low-energy Electron Cross-Section (ALeCS) database I. Semi-empirical electron-impact ionization cross-section calculations and ionization rates
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| Autores principales: | , , , , , , , , |
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| Formato: | Preprint |
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2023
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| _version_ | 1866913232959045632 |
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| author | Gaches, Brandt A. L. Grassi, Tommaso Vogt-Geisse, Stefan Bovolenta, Giulia M. Vallance, Claire Heathcote, David Padovani, Marco Bovino, Stefano Gorai, Prasanta |
| author_facet | Gaches, Brandt A. L. Grassi, Tommaso Vogt-Geisse, Stefan Bovolenta, Giulia M. Vallance, Claire Heathcote, David Padovani, Marco Bovino, Stefano Gorai, Prasanta |
| contents | (Abridged) Electron-molecule interaction is a fundamental process in radiation-driven chemistry in space, from the interstellar medium to comets. Therefore, knowledge of interaction cross-sections is key. While there has been a plethora of studies of total ionization cross-sections, data is often spread over many sources, or not public or readily available. We introduce the Astrochemistry Low-energy Electron Cross-Section (ALeCS) database, a public database for electron interaction cross-sections and ionization rates for molecules of astrochemical interest. In this work, we present the first data release comprising total ionization cross-sections and ionization rates for over 200 neutral molecules. We include optimized geometries and molecular orbital energies at various levels of theory, and for a subset of the molecules, the ionization potentials. We compute total ionization cross-sections using the binary-encounter Bethe model and screening-corrected additivity rule, and ionization rates and reaction network coefficients for molecular cloud environments for $>$200 neutral molecules ranging from diatomics to complex organics. We demonstrate that our binary-encounter Bethe cross-sections agree well with experimental data. We show that the ionization rates scale roughly linearly with the number of constituent atoms in the molecule. We introduce and describe the public ALeCS database. For the initial release, we include total ionization cross-sections for $>$200 neutral molecules and several cations and anions calculated with different levels of quantum chemistry theory, the chemical reaction rates for the ionization, and network files in the formats of the two most popular astrochemical networks, the KIDA and UMIST. The database will be continuously updated for more molecules and interactions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2310_10739 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | The Astrochemistry Low-energy Electron Cross-Section (ALeCS) database I. Semi-empirical electron-impact ionization cross-section calculations and ionization rates Gaches, Brandt A. L. Grassi, Tommaso Vogt-Geisse, Stefan Bovolenta, Giulia M. Vallance, Claire Heathcote, David Padovani, Marco Bovino, Stefano Gorai, Prasanta Astrophysics of Galaxies Instrumentation and Methods for Astrophysics Chemical Physics (Abridged) Electron-molecule interaction is a fundamental process in radiation-driven chemistry in space, from the interstellar medium to comets. Therefore, knowledge of interaction cross-sections is key. While there has been a plethora of studies of total ionization cross-sections, data is often spread over many sources, or not public or readily available. We introduce the Astrochemistry Low-energy Electron Cross-Section (ALeCS) database, a public database for electron interaction cross-sections and ionization rates for molecules of astrochemical interest. In this work, we present the first data release comprising total ionization cross-sections and ionization rates for over 200 neutral molecules. We include optimized geometries and molecular orbital energies at various levels of theory, and for a subset of the molecules, the ionization potentials. We compute total ionization cross-sections using the binary-encounter Bethe model and screening-corrected additivity rule, and ionization rates and reaction network coefficients for molecular cloud environments for $>$200 neutral molecules ranging from diatomics to complex organics. We demonstrate that our binary-encounter Bethe cross-sections agree well with experimental data. We show that the ionization rates scale roughly linearly with the number of constituent atoms in the molecule. We introduce and describe the public ALeCS database. For the initial release, we include total ionization cross-sections for $>$200 neutral molecules and several cations and anions calculated with different levels of quantum chemistry theory, the chemical reaction rates for the ionization, and network files in the formats of the two most popular astrochemical networks, the KIDA and UMIST. The database will be continuously updated for more molecules and interactions. |
| title | The Astrochemistry Low-energy Electron Cross-Section (ALeCS) database I. Semi-empirical electron-impact ionization cross-section calculations and ionization rates |
| topic | Astrophysics of Galaxies Instrumentation and Methods for Astrophysics Chemical Physics |
| url | https://arxiv.org/abs/2310.10739 |