New measurements of the cross-section for electron impact ionization of the molecular ion C2H2+ have been carried out recently. These data differ significantly from earlier data, because cross-sections corresponding to all the possible dissociative ionization processes were determined. The new data in conjunction with the significant discrepancies between the earlier data and the results of various calculations, which disagreed among themselves by a factor of 3, motivated a renewed attempt to apply the semi-classical Deutsch-Märk (DM) formalism to the calculation of the absolute electron-impact ionization cross-section of this molecular ion. A quantum chemical molecular orbital population analysis for both the neutral molecule and the ion revealed that in the case of C2H 2+ the singly occupied molecular orbital (i.e. the "missing" electron) is highly localized near the site of a C atom in the molecule. This information is explicitly incorporated in our formalism. The results obtained by taking the ionic character directly into account are in excellent agreement with the recent experimental data.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics