Coding Cross Sections of an Electron Charge Transfer Process: Analysis of Different Cuts for the Entrance and Exit Potentials

The paper presents the algorithm of a code written for exploring the collision dynamics of an electron transfer process between a neutral species and helium cation. Cuts of the entrance and exit potential energy surfaces are calculated in function of the radial distance to the center of mass of the neutral molecule, inclination angle and azimuth. Entrance and exit potential are calculated accounting for the electrostatic contribution and for non-electrostatic forces by employing the Improved Lennard-Jones function. The code implemented has been employed in systems involving helium cation and a small organic molecule, such as methanol, dimethyl ether and methyl formate.