Quantemol Electron Collisions (QEC): An Enhanced Expert System for Performing Electron Molecule Collision Calculations Using the R-Matrix Method
by
Bridgette Cooper 1, Maria Tudorovskaya 2, Sebastian Mohr 2, Aran O’Hare 1, Martin Hanicinec 1, Anna Dzarasova 2, Jimena D. Gorfinkiel 3
, Jakub Benda 3, Zdeněk Mašín 4, Ahmed F. Al-Refaie 1, Peter J. Knowles 5 and Jonathan Tennyson 1,*
Bridgette Cooper 1, Maria Tudorovskaya 2, Sebastian Mohr 2, Aran O’Hare 1, Martin Hanicinec 1, Anna Dzarasova 2, Jimena D. Gorfinkiel 3, Jakub Benda 3, Zdeněk Mašín 4, Ahmed F. Al-Refaie 1, Peter J. Knowles 5 and Jonathan Tennyson 1,*
1
Department of Physics and Astronomy, University College London, London WC1E 6BT, UK
2
Quantemol Ltd., 320 City Rd, The Angel, London EC1V 2NZ, UK
3
School of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA, UK
4
Institute of Theoretical Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, 180 00 Prague 8, Czech Republic
5
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
*
Author to whom correspondence should be addressed.
Atoms 2019, 7(4), 97; https://doi.org/10.3390/atoms7040097
Received: 7 July 2019 / Revised: 19 September 2019 / Accepted: 8 October 2019 / Published: 17 October 2019
(This article belongs to the Special Issue Eleventh International Conference on Atomic and Molecular Data and Their Applications)
Collisions of low energy electrons with molecules are important for understanding many aspects of the environment and technologies. Understanding the processes that occur in these types of collisions can give insights into plasma etching processes, edge effects in fusion plasmas, radiation damage to biological tissues and more. A radical update of the previous expert system for computing observables relevant to these processes, Quantemol-N, is presented. The new Quantemol Electron Collision (QEC) expert system simplifyies the user experience, improving reliability and implements new features. The QEC graphical user interface (GUI) interfaces the Molpro quantum chemistry package for molecular target setups, and the sophisticated UKRmol+ codes to generate accurate and reliable cross-sections. These include elastic cross-sections, super elastic cross-sections between excited states, electron impact dissociation, scattering reaction rates, dissociative electron attachment, differential cross-sections, momentum transfer cross-sections, ionization cross sections, and high energy electron scattering cross-sections. With this new interface we will be implementing dissociative recombination estimations, vibrational excitations for neutrals and ions, and effective core potentials in the near future.
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Keywords:
cross sections; elastic scattering; inelastic scattering; electronic excitation; rotational excitation; electron scattering; ionization; momentum transfer
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MDPI and ACS Style
Cooper, B.; Tudorovskaya, M.; Mohr, S.; O’Hare, A.; Hanicinec, M.; Dzarasova, A.; Gorfinkiel, J.D.; Benda, J.; Mašín, Z.; Al-Refaie, A.F.; Knowles, P.J.; Tennyson, J. Quantemol Electron Collisions (QEC): An Enhanced Expert System for Performing Electron Molecule Collision Calculations Using the R-Matrix Method. Atoms 2019, 7, 97.
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