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Electron-impact cross-sections of atmospherically relevant amines from intermediate to 5000 eV energy range

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Abstract

The amines are major source of environment pollutants emitted in atmosphere from various anthropogenic sources. The non-thermal plasma (NTP)-based technology has proved successful in controlling the emitted amines reaching the atmosphere. The efficient NTP reactors rely on accurate electron–molecule collision data. The electron impact cross-sections are thus obtained for a few amines from ionisation threshold to 5000 eV using the single centre expansion (SCE) formalism. The molecular wave function of each target is obtained from the multicentre expansion of the Gaussian-type orbitals within a single determinant Hartree–Fock self-consistent field scheme. The expansion of wave function, density and potential is carried out at the centre of mass of the molecules. The interaction potential included to model the electron interaction in the target comprises static, correlation-polarisation and exchange types of potentials. The elastic cross-sections are obtained after solving the coupled scattering equations using Volterra integral form. The inelastic effects contributing to electron–molecule scattering are approximated by the ionisation cross-sections. The total cross-sections obtained after summing the elastic and ionisation cross-sections are in good agreement with the available data. We have also tried to explain the effect of polarisation potential on scattering cross-sections. A semiempirical formula based on the spatial extent of the molecule is proposed to estimate the cross-sections for the homologous series of amine molecules.

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Acknowledgements

Anand Bharadvaja is thankful to Prof. Robert Lucchese, Department of Chemistry, Texas AM University for his guidance on single centre expansion method and to Dr Fernando R Clemente, Gaussian Inc for giving useful insights about GAUSSIAN-16 during the workshop held in New Delhi in January 2018.

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Authors and Affiliations

  1. Department of Physics, Bhaskaracharya College of Applied Sciences, University of Delhi, New Delhi, 110 075, India

    Anand Bharadvaja

  2. Department of Physics, SGTB Khalsa College, University of Delhi, Delhi, 110 007, India

    Savinder Kaur

  3. Formerly at Department of Physics and Astrophysics, University of Delhi, Delhi, 110 007, India

    K L Baluja

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  1. Anand Bharadvaja
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  2. Savinder Kaur
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  3. K L Baluja
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Correspondence to Anand Bharadvaja.

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Bharadvaja, A., Kaur, S. & Baluja, K.L. Electron-impact cross-sections of atmospherically relevant amines from intermediate to 5000 eV energy range. Pramana - J Phys 94, 73 (2020). https://doi.org/10.1007/s12043-020-1923-z

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  • DOI: https://doi.org/10.1007/s12043-020-1923-z

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