Regular Article

Triple differential cross sections for the ionization of pyrimidine by electron impact

¹ Université de Strasbourg, CNRS, IPHC UMR 7178, 67000 Strasbourg, France
² Université de Strasbourg, CNRS, IPCMS UMR 7504, 67000 Strasbourg, France
³ Université de Lorraine, CNRS, LPCT UMR 7019, 57000 Metz, France
⁴ Université de Strasbourg, CNRS, Laboratoire de Chimie Quantique UMR 7177, 67000 Strasbourg, France

^a e-mail: lena.mouawad@ipcms.unistra.fr
^b e-mail: paul-antoine.hervieux@ipcms.unistra.fr

Received: 13 July 2018
Received in final form: 22 January 2019
Published online: 9 April 2019

Abstract

We provide a theoretical approach to determine the triple differential cross sections (TDCSs) for the ionization of molecules by single electron impact at low computational cost. This approach is based on the distorted wave (DW) method used within the first Born approximation (FBA). The short-range interaction between the ejected electron and the ionized target is explicitely taken into account. An important feature of this methodology is that it is applicable to any molecular target of known geometry. In this work, we determine the TDCSs of pyrimidine; the building block of some DNA and RNA nucleobases. The DW TDCSs are calculated for the ionization of five occupied orbitals and are compared with the available experimental data. In general, the DW TDCSs are in good agreement with the experimental data. This paper shows that the developed model can be easily applied to any molecule.