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Published March 17, 2020 | Version v1
Journal article

Electron collisions with molecules and molecular clusters

  • 1. School of Physical Sciences, The Open University (United Kingdom)

Description

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.

Additional details

Identifiers

Publishing Information

Journal Title
European Physical Journal. D, Atomic, Molecular and Optical Physics
Journal Volume
74
Journal Issue
3
Journal Page Range
vp.
ISSN
1434-6060

Optional Information

Copyright
Copyright (c) 2020 © The Author(s) 2020