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Electron collisions with formic acid

  • Regular Article – Atomic and Molecular Collisions
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Abstract

We report elastic, electronically inelastic, total ionization and total cross sections for the scattering of electrons by trans-formic acid. The calculations of the elastic and electronically inelastic cross sections were performed with the Schwinger multichannel method implemented with norm-conserving pseudopotentials. The electronically inelastic calculations were done within the minimal orbital basis for single configuration interaction approach with different multichannel coupling schemes considering from 1 up to 51 open channels, which enable us to study the influence of the multichannel coupling effects on the calculated cross sections. Polarization effects in the elastic channel were taken into account considering only the excitations related to the pairs used in the minimal orbital basis for single configuration interaction approach. We found that the magnitude of the elastic and inelastic cross sections decreases as more channels are treated as open in the scattering calculations. The calculated elastic differential cross sections present an overall good agreement with previous studies found in the literature. The elastic integral cross section presents a well-known \(\pi ^*\) shape resonance centered at 1.96 eV. The total ionization cross section was calculated with the binary-encounter-Bethe model and presents a good agreement with previous results from the literature. The total cross section was estimated using the calculated elastic, inelastic and ionization cross sections.

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Data Availability Statement

This manuscript has no associated data in a data repository. [Authors’ comment: All relevant data regarding this work is presented in the paper itself. The tabulated cross sections are available under request].

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Acknowledgements

P.A.S.R. and M.H.F.B. acknowledge the support from Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq). M.H.F.B. acknowledges the Brazilian Agency Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) under CAPES/PrInt programme. The authors acknowledge the computational support from Professor Carlos M. de Carvalho at LFTC-DFis-UFPR and from CENAPAD-SP. The authors would like to thank Prof. Romarly F. da Costa, Prof. Marco A. P. Lima, Dr. Fábris Kossoski and MSc. Alan G. Falkowski for insightful discussion on MOB-SCI and on TCIS approaches.

Professor Vincent McKoy had a profound influence in the research of electron-molecule collisions in Brazil. “Vince” will always be remembered as a wise mentor, an insightful collaborator and, above all, as a very dear friend.

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Authors and Affiliations

  1. Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, Curitiba, Paraná, 81531-980, Brazil

    Pedro A. S. Randi, Giseli M. Moreira & Márcio H. F. Bettega

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  1. Pedro A. S. Randi
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  2. Giseli M. Moreira
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  3. Márcio H. F. Bettega
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Contributions

PASR and GMM performed electron-scattering cross section calculations. All authors contributed in the analysis and discussion of the results and also in paper writing and proof reading.

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Correspondence to Giseli M. Moreira.

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Randi, P.A.S., Moreira, G.M. & Bettega, M.H.F. Electron collisions with formic acid. Eur. Phys. J. D 75, 306 (2021). https://doi.org/10.1140/epjd/s10053-021-00318-x

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