- Published on 25 March 2020
Over the last ten years, advances in the computational investigation of electron collision processes have seen an overhaul of many of the software packages employed by researchers, in parallel with the development of new tools. In particular, the increased interest in biological molecules as targets has stimulated the development of software which makes use of current computational abilities. These developments have enabled scientists to study small targets with increasing levels of detail, larger targets than ever before, and the effect of the environment by means of the investigation of small molecular clusters.
In a Topical Review just published in EPJD, Jimena Gorfinkiel (Open University, UK) describes state-of-the art computational studies of electron collisions with molecules and small molecular clusters with results obtained from the application of the R-matrix method and the UKRMol/ UKRMol+ suites. The article illustrates how high-level calculations of electronic excitation cross sections and core-excited resonances show excellent agreement with experiment for mid-size molecules like pyrimidine and thiophene. It shows how 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. The paper is part of the Topical Issue on Low-Energy Positron and Positronium Physics and Electron-Molecule Collisions and Swarms (POSMOL 2019).
Jimena D. Gorfinkiel (2020),
Electron collisions with molecules and molecular clusters,
European Physical Journal D 74:51, DOI: 10.1140/epjd/e2020-100550-7