Electron collisions with molecules and molecular clusters★
School of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA, UK
a e-mail: J.Gorfinkiel@open.ac.uk
Received in final form: 10 January 2020
Published online: 17 March 2020
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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