Electron collisions with molecules and molecular clusters
Creators
- 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
INIS
- Country of Publication
- France
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 55065019
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- BINDING ENERGY; COMPUTER CODES; COULOMB FIELD; CROSS SECTIONS; ELECTRON CAPTURE; ELECTRON-MOLECULE COLLISIONS; EXCITATION; EXCITED STATES; HYDRATION; MOLECULAR CLUSTERS; MOLECULE-MOLECULE COLLISIONS; MOLECULES; POLYCYCLIC SULFUR HETEROCYCLES; RESONANCE; SHAPE; THIOPHENE
- Descriptors DEC
- CAPTURE; COLLISIONS; ELECTRIC FIELDS; ELECTRON COLLISIONS; ENERGY; ENERGY LEVELS; ENERGY-LEVEL TRANSITIONS; HETEROCYCLIC COMPOUNDS; MOLECULE COLLISIONS; ORGANIC COMPOUNDS; ORGANIC SULFUR COMPOUNDS; SOLVATION
Optional Information
- Copyright
- Copyright (c) 2020 © The Author(s) 2020