The Open UniversitySkip to content
 

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.

Full text available as:
[img]
Preview
PDF (Version of Record) - Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader
Download (972kB) | Preview
DOI (Digital Object Identifier) Link: https://doi.org/10.3390/atoms7040097
Google Scholar: Look up in Google Scholar

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 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
Related URLs:
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
URI: http://oro.open.ac.uk/id/eprint/67420
Share this page:

Metrics

Altmetrics from Altmetric

Citations from Dimensions

Download history for this item

These details should be considered as only a guide to the number of downloads performed manually. Algorithmic methods have been applied in an attempt to remove automated downloads from the displayed statistics but no guarantee can be made as to the accuracy of the figures.

Actions (login may be required)

Policies | Disclaimer

© The Open University   contact the OU