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Quantemol Electron Collisions (QEC): An Enhanced Expert System for Performing Electron Molecule Collision Calculations Using the R-Matrix Method

Cooper, Bridgette; Tudorovskaya, Maria; Mohr, Sebastian; O’Hare, Aran; Hanicinec, Martin; Dzarasova, Anna; Gorfinkiel, Jimena; Benda, Jakub; Mašín, Zdeněk; Al-Refaie, Ahmed F.; Knowles, Peter J. and Tennyson, Jonathan (2019). Quantemol Electron Collisions (QEC): An Enhanced Expert System for Performing Electron Molecule Collision Calculations Using the R-Matrix Method. Atoms, 7(4), article no. 97.

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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.

Item Type: Journal Item
ISSN: 2218-2004
Keywords: cross sections, elastic scattering, inelastic scattering, electronic excitation, rotational excitation, electron scattering, ionization, momentum transfer
Academic Unit/School: Faculty of Science, Technology, Engineering and Mathematics (STEM) > Physical Sciences
Faculty of Science, Technology, Engineering and Mathematics (STEM)
Research Group: Physics
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Item ID: 67420
SWORD Depositor: Jisc Publications-Router
Depositing User: Jisc Publications-Router
Date Deposited: 21 Oct 2019 08:52
Last Modified: 18 Dec 2019 15:25
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