Author(s): Costa, Romarly Fernandes da, 1971- ; Kossoski, Fábris, 1988- ; Lima, Marco Aurélio Pinheiro, 1957-
Date: 2018
Persistent ID: https://hdl.handle.net/20.500.12733/1663996
Origin: Oasisbr
Subject(s): Método pseudopotencial; Método multicanal de Schwinger; Benzoquinona; Pseudopotential method; Schwinger multichannel method; Benzoquinone; Above-threshold dynamics; Impact excitation; Configuration-interaction; Molecule collisions; Anion resonances; Artigo original
Agradecimentos: M.A.P.L., M.T.d.N.V. (Grant ID No. 305672/2014-2), R.F.d.C. (Grant ID No. 313094/2017-9), J.C.R. (Grant ID No. 153377/2016-0), and M.H.F.B. (Grant ID No. 306581/2017-5) all acknowledge financial support from the Brazilian agency Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq). These authors also wish to thank computational support from Centro de Computacao John David Rogers (CCJDR) at Universidade Estadual de Campinas (UNICAMP). F.K. acknowledges financial support from Fundacao de Amparoa Pesquisa do Estado de Sao Paulo (FAPESP), under Grant No. 2015/23792-5, while M.J.B. (Grant ID Nos. DP 160120787 and DP 180101655) acknowledges the Australian Research Council (ARC) for funding
Abstract: We report the results of ab initio calculations for elastic scattering and also for excitation of individual electronic states of para-benzoquinone (pBQ) by the impact of low-energy electrons. The calculations for elastic scattering were performed with the Schwinger multichannel method implemented with pseudopotentials (SMCPP) in the static-exchange (SE) plus polarization (SEP) approximation for energies up to 50 eV. The assignments for the resonance spectrum obtained in this study are, in general, in good agreement with previous results available in the literature. For electronic excitation by electron impact, the SMCPP method with N energetically open electronic states (N-open), at either the static-exchange (N(open)ch-SE) or the static-exchange-plus-polarisation (N(open)ch-SEP) approximation, was employed to calculate the scattering amplitudes using a channel coupling scheme that ranges from the 1ch-SEP up to the 89ch-SE level of approximation, depending on the energy of interest. Integral cross sections (ICSs) and differential cross sections (DCSs) were obtained for incident electron energies lying between 15 eV and 50 eV. The study focuses on the influence of multichannel coupling effects for electronically inelastic processes, more specifically, on how the number of excited states included in the open-channel space impacts upon the convergence of the cross sections at intermediate and higher energies. In particular, we found that the magnitude of DCS and ICS results for electronic excitation decreases as more channels are included in the calculations. To the best of our knowledge, there are no other experimental or theoretical ICS or DCS results for excitation into individual electronic states of pBQ available in the literature between 15 and 50 eV against which we might compare the present calculations
CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ
FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP
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