Author(s): Falkowski, Alan Guilherme, 1995- ; Lima, Marco Aurélio Pinheiro, 1957- ; Kossoski, Fábris, 1988-
Date: 2020
Persistent ID: https://hdl.handle.net/20.500.12733/1665920
Origin: Oasisbr
Subject(s): Etanol; Excitação eletrônica; Ionização; Ethanol; Electronic excitation; Ionization; Artigo original
Agradecimentos: A.G.F. and M.A.P.L. acknowledge support from the Brazilian agency Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq). This research used the computing resources and assistance of the John David Rogers Computing Center (CCJDR) in the Institute of Physics "Gleb Wataghin," University of Campinas. F.K. and M.A.P.L. acknowledge funding from the São Paulo Research Foundation (FAPESP) under Grant No. 2015/23792-5. F.K. also acknowledges funding from the WSPLIT project (Grant No. ANR-17-CE05-0005-01)
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
CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ
FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP
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