Electron Collisions with Molecules and Molecular Clusters

Gorfinkiel, Jimena (2020). Electron Collisions with Molecules and Molecular Clusters. European Journal of Physics D, 74, article no. 51.

DOI: https://doi.org/10.1140/epjd/e2020-100550-7

URL: https://rdcu.be/b3dyq

Abstract

State-of-the art computational studies of electron collisions with molecules and small molecular clusters are illustrated with results obtained from the application of the R-matrix method and the UKRMol/UKRMol+ suites. High-level calculations of electronic excitation cross sections and core-excited resonances, mainly of core-excited shape character, show excellent agreement with experiment for mid-size molecules like pyrimidine and thiophene. Simpler calculations are paving the way for an in-depth understanding of the effect of hydration on resonance formation: how the shift in resonance energy depends on the characteristics of the hydrogen bond and the resonance being studied. Finally, applications of the software to a little studied process, interatomic coulombic electron capture are also illustrated.

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