| Full text | |
| Author(s): |
Total Authors: 3
|
| Affiliation: | [1] Univ Estadual Campinas, Inst Fis Gleb Wataghin, Campinas - Brazil
[2] Aix Marseille Univ, CNRS, ICR, Marseille - France
Total Affiliations: 2
|
| Document type: | Journal article |
| Source: | Journal of Chemical Physics; v. 152, n. 24 JUN 28 2020. |
| Web of Science Citations: | 0 |
| Abstract | |
We report computed differential cross sections (DCSs) for electron impact excitation of the lower-lying states of both trans and gauche tautomers of ethanol, as well as total cross sections for the 15 eV-50 eV energy range. The Schwinger multichannel (SMC) method with pseudopotentials has been employed, and in our most sophisticated calculation in terms of multichannel coupling, 431 open target states have been considered. We found an overall good agreement with the available experimental data at intermediate scattering angles and at higher impact energies. Although we have used a Born-closure scheme for the higher partial waves, we have found discrepancies in the forward direction that were assigned to a poor description of the long-range component of the lower partial waves. Meanwhile, the lack of more Rydberg states could be related to the overestimated DCSs at lower energies. Missing open channels are usually evoked to explain the remaining discrepancies to experiment, but here, we argue that other factors should also be involved. Aiming at an improved description of the target states, we have proposed a simple procedure for selecting the pairs of hole and particle orbitals while keeping the single excitation prescription of the current SMC implementation. A quantitative assessment of the collision process should further consider the individual contribution of each tautomer, which presented quite distinct DCSs in some cases. Our computed excitation energies also support that the second absorption band of ethanol is comprised of three singlet states of each tautomer, rather than the previously suggested two or four states. (AU) | |
| FAPESP's process: | 15/23792-5 - Semiclassical non-adiabatic dynamics of transient anions |
| Grantee: | Fábris Kossoski |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |