Quantemol Electron Collisions (QEC): An enhanced expert system for performing electron molecule collision calculations using the R-matrix method

摘要: Collisions of low energy electrons with molecules are important for understanding many aspects the environment and technologies. Understanding processes that occur in these types collisions can give insights into plasma etching processes, edge effects fusion plasmas, radiation damage to biological tissues more. A radical update previous expert system computing observables relevant Quantemol-N, is presented. The new Quantemol Electron Collision (QEC) simplifyies user experience, improving reliability implements features. QEC graphical interface (GUI) interfaces Molpro quantum chemistry package molecular target setups, sophisticated UKRmol+ codes generate accurate reliable cross-sections. These include elastic cross-sections, super cross-sections between excited states, electron impact dissociation, scattering reaction rates, dissociative attachment, differential momentum transfer ionization cross sections, high With this we will be implementing recombination estimations, vibrational excitations neutrals ions, effective core potentials near future.