Preprint Article Version 1 This version is not peer-reviewed

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

Version 1 : Received: 7 July 2019 / Approved: 9 July 2019 / Online: 9 July 2019 (04:04:15 CEST)

How to cite: Cooper, B.; Tudorovskaya, M.; Mohr, S.; O'Hare, A.; Hanicinec, M.; Dzarasova, A.; Gorfinkiel, J.; Benda, J.; Masin, Z.; Al-Refaie, A.; Knowles, P.; Tennyson, J. Quantemol Electron Collisions (QEC): An Enhanced Expert System for Performing Electron Molecule Collision Calculations Using the R-matrix Method. Preprints 2019, 2019070126 (doi: 10.20944/preprints201907.0126.v1). Cooper, B.; Tudorovskaya, M.; Mohr, S.; O'Hare, A.; Hanicinec, M.; Dzarasova, A.; Gorfinkiel, J.; Benda, J.; Masin, Z.; Al-Refaie, A.; Knowles, P.; Tennyson, J. Quantemol Electron Collisions (QEC): An Enhanced Expert System for Performing Electron Molecule Collision Calculations Using the R-matrix Method. Preprints 2019, 2019070126 (doi: 10.20944/preprints201907.0126.v1).

Abstract

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 GUI interfaces the Molpro quantum chemistry package for molecular target setups and to 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.

Subject Areas

electron molecular scattering; R-matrix; expert system; Molpro

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