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.
Highlights
Electron collisions drive many processes both in the natural world and industrial processes.Compilations of electron collision cross sections, see for example [1,2,3,4], are becoming increasingly reliant on theory
The purpose of this paper is to describe the Quantemol Electron Collision (QEC) expert system
QEC runs through a graphical user interface (GUI) which guides the user through the calculations
Summary
Electron collisions drive many processes both in the natural world and industrial processes. For electron–molecule collisions the method has been implemented in a series of codes [10,11,12,13], generically known as the UK Molecular R-matrix (UKRmol) codes These codes are powerful and can be used to tackle a variety of problems [14] but they are far from straightforward to run, as they require specialist knowledge on both molecular structure and electron scattering as well as experience on how to build sophisticated and balanced models, see [15,16,17] for example. The purpose of this paper is to describe the QEC expert system
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