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. Atoms2019, 7, 97.
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.
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. Atoms2019, 7, 97.
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.
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.
Keywords
electron molecular scattering; R-matrix; expert system; Molpro
Subject
Physical Sciences, Applied Physics
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
,
,
