We have recently examined electron-impact ionization of molecules that have one large atom at the center, surrounded by H nuclei (H2O, NH3, CH4). All of these molecules have ten electrons; however, they vary in their molecular symmetry. We found that the triple-differential cross sections (TDCSs) for the highest occupied molecular orbitals (HOMOs) were similar, as was the character of the HOMO orbitals which had a p-type "peanut" shape. In this work, we examine ethane (C2H6) which is a molecule that has two large atoms surrounded by H nuclei, so that its HOMO has a double-peanut shape. The experiment was performed using a coplanar symmetric geometry (equal final-state energies and angles). We find the TDCS for ethane is similar to the single-center molecules at higher energies, and is similar to a diatomic molecule at lower energies.
E. Ali et al., "Comparison of Experimental and Theoretical Electron-Impact-Ionization Triple-Differential Cross Sections for Ethane," Physical Review A - Atomic, Molecular, and Optical Physics, vol. 92, no. 4, American Physical Society (APS), Oct 2015.
The definitive version is available at http://dx.doi.org/10.1103/PhysRevA.92.042711
Center for High Performance Computing Research
Keywords and Phrases
Electron Scattering; Ethane; Geometry; Ionization; Molecular Orbitals; Molecules; Oilseeds; Coplanar Symmetric Geometry; Diatomic Molecules; Electron Impact-Ionization; Final State; Highest Occupied Molecular Orbital; Lower Energies; Molecular Symmetry; Triple Differential Cross Sections; Impact Ionization
International Standard Serial Number (ISSN)
Article - Journal
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