Fysikum, Stockholms Universitet 
Physics department, Stockholm University 
Photo of Henning Zettergren
Surfaces indicating electron transfer distances.

Ions interacting with planar aromatic molecules: Modeling electron transfer reactions

A C++ program for carrying out simulations using a novel classical over-the-barrier model (J. Chem. Phys. 138, 054306 (2013)) is available for download on this page. In this model, planar aromatic hydrocarbons are treated as infinitely thin circular conducting discs in collisions with ions. The red surface in the figure indicates positions where the first electron may be transferred from a coronene molecule to a twenty times charged projectile (present model), while the green spherical surfaces correspond to the sequential electron transfer distances for a spherically symmetric (point) target model. The markedly different shapes and sizes of the surfaces illustrate the importance of taking the actual collision geometries into account in order to provide reliable predictions of electron transfer cross sections.
  Downloads  Windows version
    Mac version
 Instructions  1. Download and unzip the folder
2. Run "src.exe" (Windows) or "src.app" (Mac)
3. Click on "Edit" and select "Parameters".
4. Choose/Edit parameters and click "OK".
5. Click on "Run calculations" to start the simulation.

A table with the absolute electron transfer cross sections are shown by clicking the "Show results" button. The points in space where the electrons are captured for each trajectory may be viewed by clicking the "Show transferred electrons" button. The potential energy barrier and the stark shifted ionization energy are plotted when clicking the "On" button in the graph (note that this may significantly slow down the simulations).