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Elastic-electron-scattering from 1,2-ethylenediamine and dimethyldiazene

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Abstract

We present elastic integral, differential and momentum transfer cross sections for scattering of electrons by 1,2-ethylenediamine (NH2C2H4NH2) and by dimethyldiazene (CH3N2CH3). The cross sections were computed with the Schwinger multichannel method implemented with norm-conserving pseudopotentials. The calculations were carried out in the static-exchange and static-exchange plus polarization approximations for energies up to 20 eV. We found the presence of a Ramsauer–Townsend minimum at around 0.38 eV in the integral cross section of 1,2-ethylenediamide and a π* shape resonance at around 1.0 eV in the integral cross section of dimethyldiazene, both cross sections computed in the static-exchange plus polarization approximation. In the static-exchange approximation the resonance is located at 3.5 eV. For dimethyldiazene we also employed an empirical scaling relation to estimate the vertical attachment energy and the value of 1.1 eV agree well with the position of the resonance of 1.0 eV obtained through the scattering calculation. We compare our results with recent calculations [G. L. C. de Souza, J. Electron Spectrosc. Relat. Phenom. 234, 64 (2019)] and found in general a very good agreement in the shape of the cross sections, but there are some discrepancies regarding their magnitude.

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References

  1. C.A. Wegermann, P. Strapasson, S.M.M. Romanowski, A. Bortoluzzi, R.R. Ribeiro, F.S. Nunes, S.M. Drechsel, Appl. Catal. A: Gen. 454, 11 (2013)

    Article  Google Scholar 

  2. H. Naito, T. Hata, H. Urabe, Tetrahedron Lett. 49, 2298 (2008)

    Article  Google Scholar 

  3. P. Yanev, P. Angelov, J. Org. Chem. 14, 2602 (2018)

    Google Scholar 

  4. L.F.M. Kahnt, A. Al-Harrasi, R. Csuk, Molecules 23, 2558 (2018)

    Article  Google Scholar 

  5. T.R. Roberts, D.H. Hutson, Metabolic Pathways of Agrochemicals: Part 2: Insecticides and Fungicides (Royal Society of Chemistry, 1999)

  6. S.R.S.S. Kotti, C. Timmons, G. Li, Chem. Biol. Drug. Des. 67, 101 (2006)

    Article  Google Scholar 

  7. M. Zhu, X. Liu, B. Liu, Z. Jiang, T. Matsumoto, Polym. Bull. 67, 1761 (2011)

    Article  Google Scholar 

  8. H. Yang, Z. Wang, L. Cao, W. Huang, Q. Jiang, X. Xue, Y. Song, B. Jiang, Polym. Chem. 8, 6844 (2017)

    Article  Google Scholar 

  9. K. Fedus, C. Navarro, L.R. Hargreaves, M.A. Khakoo, F.M. Silva, M.H.F. Bettega, C. Winstead, V. McKoy, Phys. Rev. A 90, 032708 (2014)

    Article  ADS  Google Scholar 

  10. M.H.F. Bettega, C. Winstead, V. McKoy, Phys. Rev. A 82, 062709 (2010)

    Article  ADS  Google Scholar 

  11. G.L.C. de Souza, J. Electron Spectrosc. Relat. Phenom. 234, 64 (2019)

    Article  Google Scholar 

  12. K. Takatsuka, V. McKoy, Phys. Rev. A 24, 2473 (1981)

    Article  ADS  Google Scholar 

  13. R.F. da Costa, M.T. do N. Varella, M.H.F. Bettega, M.A.P. Lima, Eur. Phys. J. D 69, 159 (2015)

    Article  ADS  Google Scholar 

  14. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseski, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comput. Chem. 14, 1347 (1993)

    Article  Google Scholar 

  15. B.M. Bode, M.S. Gordon, J. Mol. Graph. Mod. 16, 133 (1998)

    Article  Google Scholar 

  16. G.B. Bachelet, D.R. Hamman, M. Schlüter, Phys. Rev. B 26, 4199 (1982)

    Article  ADS  Google Scholar 

  17. M.H.F. Bettega, A.P.P. Natalense, M.A.P. Lima, L.G. Ferreira, J. Quantum Chem. 60, 821 (1996)

    Article  Google Scholar 

  18. T.H. Dunning Jr, J. Chem Phys. 53, 2823 (1970)

    Article  ADS  Google Scholar 

  19. W.J. Hunt, W.A. Goddard III, Chem. Phys. Lett. 3, 414 (1969)

    Article  ADS  Google Scholar 

  20. M.A.P. Lima, K. Watari, V. McKoy, Phys. Rev. A 39, 4312 (1989)

    Article  ADS  Google Scholar 

  21. B.M. Nestmann, K. Pfingst, S.D. Peyerimhoff, J. Phys. B 27, 2297 (1994)

    Article  ADS  Google Scholar 

  22. S.W. Staley, J.T. Strnad, J. Phys. Chem. 98, 161 (1994)

    Article  Google Scholar 

Download references

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Authors and Affiliations

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

    Murilo O. Silva, Sergio d’A. Sanchez & Márcio H. F. Bettega

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  1. Murilo O. Silva
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  2. Sergio d’A. Sanchez
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  3. Márcio H. F. Bettega
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Correspondence to Sergio d’A. Sanchez.

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Silva, M.O., Sanchez, S.d. & Bettega, M.H.F. Elastic-electron-scattering from 1,2-ethylenediamine and dimethyldiazene. Eur. Phys. J. D 74, 141 (2020). https://doi.org/10.1140/epjd/e2020-10201-x

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