For the last few years, our group has calculated cross sections for electron-impact ionization of molecules using the molecular three-body distorted-wave approximation coupled with the orientation-averaged molecular orbital (OAMO) approximation. This approximation was very successful for calculating ionization cross sections for hydrogen molecules and to a lesser extent nitrogen molecules. Recently we used the approximation to calculate single ionization cross sections for the 1t2 state of methane (CH4) and we found major discrepancies with the experimental data. Here we investigate the validity of the OAMO approximation by calculating cross sections that have been properly averaged over all molecular orientations. These calculations with proper averages are in much better agreement with experiment than the OAMO calculations.
H. Chaluvadi et al., "Theoretical Triple-Differential Cross Sections of a Methane Molecule By a Proper-Average Method," Physical Review A - Atomic, Molecular, and Optical Physics, vol. 89, no. 6, American Physical Society (APS), Jun 2014.
The definitive version is available at https://doi.org/10.1103/PhysRevA.89.062712
Center for High Performance Computing Research
Keywords and Phrases
Impact Ionization; Methane; Molecular Orbitals; Distorted-Wave Approximations; Electron-Impact Ionization; Hydrogen Molecule; Ionization Cross Section; Methane Molecules; Nitrogen Molecule; Single Ionization; Triple Differential Cross Sections; Molecules
International Standard Serial Number (ISSN)
Article - Journal
© 2014 American Physical Society (APS), All rights reserved.
01 Jun 2014