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R-matrix calculation electron collisions with HCN and HNC molecules

  • Regular Article – Atomic and Molecular Collisions
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Abstract

Low energy electron collisions with hydrogen cyanide and hydrogen isocyanide molecules are studied using the R-matrix method. Scattering calculations are carried out using static exchange (SE), static exchange plus polarization (SEP) and close-coupling (CC) models. Electronic excitation cross sections are reported for HCN in our best 24-state close-coupling model with 17 virtual orbitals and for HNC using 25-state close-coupling model in which 18 virtual orbitals are included to account for polarization and correlation effects. These effects are necessary to obtain accurate results and also responsible for shift in the positions of \(^2\Pi \) shape resonance (in both HCN and HNC) to lower energy compared to previous studies. These resonances are dissociative in nature. Complex resonance potential energy curves are produced for HCN and found to give narrower widths than previous theoretical results. Ionization cross section computed using Binary Encounter Bethe (BEB) method. Differential cross section (DCS) at 2, 4, 6, 8 and 10 eV and momentum transfer cross sections (MTCS) are also reported using 2-state CC model for HCN. The results obtained are useful for various research fields including plasma modelling and astrophysics.

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Acknowledgements

We thank Su He for help setting up the calculations. This work was supported by ’The Royal Society London, UK’ under International Exchange Scheme (ref: IES\(\backslash \) R3 \(\backslash \)193159 International Exchanges 2019 Round 3).

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Authors and Affiliations

  1. Department of Physics, Keshav Mahavidyalaya, University of Delhi, Delhi, 110034, India

    Jasmeet Singh

  2. Department of Physics and Astronomy, University College London, Gower St, London, WC1E 6BT, UK

    Jasmeet Singh & Jonathan Tennyson

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Correspondence to Jasmeet Singh.

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This manuscript has no associated data or the data will not be deposited. [Authors’ comment:. The data generated in this work are given in the paper. Numerical values for data given graphically will be provided upon reasonable requests to the authors.

Author Contribution Statement

JS performed the calculations and made the original draft of the manuscript; JT advised on the calculations and edited the manuscript.

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Singh, J., Tennyson, J. R-matrix calculation electron collisions with HCN and HNC molecules. Eur. Phys. J. D 76, 242 (2022). https://doi.org/10.1140/epjd/s10053-022-00575-4

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