Abstract
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.
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Acknowledgements
The authors thank Andrea Cernuto who originally developed the code. This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska Curie grant agreement No 811312 for the project “Astro-Chemical Origins” (ACO).
The authors thank the Herla Project(http://www.hpc.unipg.it/hosting/vherla/vherla.html)-Università degli Studi di Perugia for allocated computing time.
N.F-L acknowledges also Fondazione Cassa di Risparmio di Perugia n 19839_2020_0513 to C.E.
D.A. and M.R. acknowledge funding from MUR PRIN 2020 project n. 2020AFB3FX.
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Faginas-Lago, N., de Aragão, E.V.F., Mancini, L., Rosi, M., Ascenzi, D., Pirani, F. (2023). Coding Cross Sections of an Electron Charge Transfer Process: Analysis of Different Cuts for the Entrance and Exit Potentials. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2023 Workshops. ICCSA 2023. Lecture Notes in Computer Science, vol 14111. Springer, Cham. https://doi.org/10.1007/978-3-031-37126-4_12
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