Sulphur Hexaflouride: Low Energy (e,2e) Experiments and Molecular Three-Body Distorted Wave Theory
Experimental and theoretical triple differential ionisation cross-sections (TDCSs) are presented for the highest occupied molecular orbital of sulphur hexafluoride. These measurements were performed in the low energy regime, with outgoing electron energies ranging from 5 to 40 eV in a coplanar geometry, and with energies of 10 and 20 eV in a perpendicular geometry. Complementary theoretical predictions of the TDCS were calculated using the molecular three-body distorted wave formalism. Calculations were performed using a proper average over molecular orientations as well as the orientation-averaged molecular orbital approximation. This more sophisticated model was found to be in closer agreement with the experimental data, however neither model accurately predicts the TDCS over all geometries and energies.
K. L. Nixon et al., "Sulphur Hexaflouride: Low Energy (e,2e) Experiments and Molecular Three-Body Distorted Wave Theory," Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 49, no. 19, Institute of Physics Publishing, Sep 2016.
The definitive version is available at https://doi.org/10.1088/0953-4075/49/19/195203
Center for High Performance Computing Research
Keywords and Phrases
Atomic Physics; Distortion (Waves); Electron Energy Levels; Electron-Electron Interactions; Geometry; Molecular Orbitals; Sulfur; Sulfur Hexafluoride; Coplanar Geometry; Distorted Waves; Distorted-Wave Theory; Electron Energies; Highest Occupied Molecular Orbital; Perpendicular Geometries; Three Body; Molecular Orientation
International Standard Serial Number (ISSN)
Article - Journal
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01 Sep 2016