Graves, V;
Cooper, B;
Tennyson, J;
(2021)
The efficient calculation of electron impact ionization cross sections with effective core potentials.
Journal of Chemical Physics
, 154
(11)
, Article 114104. 10.1063/5.0039465.
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Abstract
A black box Binary Encounter Bethe (BEB) with an effective core potential (ECP) procedure is implemented, which facilitates the efficient calculation of electron impact ionization cross sections for molecules that include heavy atoms. This is available in the Quantemol electron collisions software, a user friendly graphical user interface to the UKRMol+ codes. Tests were performed for the following series of molecules: CF4, CCl4, CBr4, CI4, and CAt4; CH4, SiH4, GeH4, and SnH4; PH3, PF3, and PCl3; SiCl4 and BCl3; and CH3Br and CF3I. Use of an ECP generally raises the predicted ionization cross section at lower energies leading to improved agreement with experiment compared to all electron calculations for BEB cross sections. Scaling BEB cross sections by the polarizability of the target molecule is shown to give somewhat erratic results, which do not always provide closer agreement with the measured cross sections.
| Type: | Article |
|---|---|
| Title: | The efficient calculation of electron impact ionization cross sections with effective core potentials. |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/5.0039465 |
| Publisher version: | https://doi.org/10.1063/5.0039465 |
| Language: | English |
| Additional information: | Copyright © 2021 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/) |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10125185 |
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