Abstract

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.

Department(s)

Physics

Research Center/Lab(s)

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)

1050-2947

Document Type

Article - Journal

Document Version

Final Version

File Type

text

Language(s)

English

Rights

© 2014 American Physical Society (APS), All rights reserved.

Publication Date

01 Jun 2014

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