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J Chem Phys. 2011 May 7;134(17):174304. doi: 10.1063/1.3581812.

Low energy (e,2e) studies from CH4: results from symmetric coplanar experiments and molecular three-body distorted wave theory.

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Photon Science Institute, School of Physics and Astronomy, University of Manchester, Manchester, United Kingdom.


Low energy experimental and theoretical triply differential cross sections are presented for electron impact ionization of methane (CH(4)) for both the highest occupied molecular orbital (HOMO) and next highest occupied molecular orbital (NHOMO). The HOMO is a predominantly p-type orbital which is labeled 1t(2) and the NHOMO is predominantly s-type labeled 2a(1). Coplanar symmetric (symmetric both in final state electron energies and observation angles) are presented for final state electron energies ranging from 2.5 to 20 eV. The theoretical M3DW (molecular three-body distorted wave) results are in surprisingly good agreement with experiment for the HOMO state and less satisfactory agreement for the NHOMO state. The molecular NHOMO results are also compared with the ionization of the 2s shell of neon which is the isoelectronic atom.


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