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| Natura: | Preprint |
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2023
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| Accesso online: | https://arxiv.org/abs/2312.11695 |
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| _version_ | 1866929343046877184 |
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| author | Ammar, Abdallah Leclerc, Arnaud Ancarani, Lorenzo Ugo |
| author_facet | Ammar, Abdallah Leclerc, Arnaud Ancarani, Lorenzo Ugo |
| contents | The ionization by photon or electron impact of the inner (2a1) and outer (1t2) valence orbitals of the CH4 molecule is investigated theoretically. In spite of a number of approximations, including a monocentric approach and a rather simple distorting molecular potential, the calculated cross sections are overall similar to those of other theoretical methods, and in reasonable agreement with experimental data. The originality of the present approach stands in the way we evaluate the transition matrix elements. The key ingredient of the calculation scheme is that the continuum radial wave function of the ejected electron is represented by a finite sum of complex Gaussian type orbitals. This numerically expensive optimization task is then largely compensated by rather simple and rapid analytical calculations of the necessary integrals, and thus all ionization observables, including cross section angular distributions. The proposed and implemented Gaussian approach is proved to be numerically very reliable in all considered kinematical situations with ejected electrons up to 2.7 a.u.. The analytical formulation of the scheme is provided here for bound molecular states described by monocentric Slater type orbitals; however, Gaussian type orbitals may be equally be employed. In combination with complex Gaussian functions for the continuum states, an all Gaussian approach with multicentric bound states can be envisaged. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2312_11695 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Calculation of electron-impact and photo-ionization cross sections of methane using analytical Gaussian integrals Ammar, Abdallah Leclerc, Arnaud Ancarani, Lorenzo Ugo Chemical Physics The ionization by photon or electron impact of the inner (2a1) and outer (1t2) valence orbitals of the CH4 molecule is investigated theoretically. In spite of a number of approximations, including a monocentric approach and a rather simple distorting molecular potential, the calculated cross sections are overall similar to those of other theoretical methods, and in reasonable agreement with experimental data. The originality of the present approach stands in the way we evaluate the transition matrix elements. The key ingredient of the calculation scheme is that the continuum radial wave function of the ejected electron is represented by a finite sum of complex Gaussian type orbitals. This numerically expensive optimization task is then largely compensated by rather simple and rapid analytical calculations of the necessary integrals, and thus all ionization observables, including cross section angular distributions. The proposed and implemented Gaussian approach is proved to be numerically very reliable in all considered kinematical situations with ejected electrons up to 2.7 a.u.. The analytical formulation of the scheme is provided here for bound molecular states described by monocentric Slater type orbitals; however, Gaussian type orbitals may be equally be employed. In combination with complex Gaussian functions for the continuum states, an all Gaussian approach with multicentric bound states can be envisaged. |
| title | Calculation of electron-impact and photo-ionization cross sections of methane using analytical Gaussian integrals |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2312.11695 |