Abstract
The paper presents the algorithm of a code written for computing the cross section for a charge transfer process involving a neutral molecule and a monatomic ion. The entrance and exit potential energy surfaces, driving the collision dynamics, are computed employing the Improved Lennard-Jones function that accounts for the role of non-electrostatic forces, due to size repulsion plus dispersion and induction attraction. In addition, electrostatic components, affecting the entrance channels, are evaluated as sum of Coulomb contributions, determined by the He\(^+\) ion interacting with the charge distribution on the molecular frame. The cross section is estimated by employing the Landau-Zener-Stückelberg approach. 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. The authors thank the Dipartimento di Ingegneria Civile ed Ambientale of the University of Perugia for allocated computing time within the project “Dipartimenti di Eccellenza 2018–2022”. N. F.-L thanks MIUR and the University of Perugia for the financial support of the AMIS project through the “Dipartimenti di Eccellenza” programme. N.F.-L. also acknowledges the Fondo Ricerca di Base 2021 (RICBASE2021FAGINAS) del Dipartimento di Chimica, Biologia e Biotecnologie della Università di Perugia for financial support. D.A. and M.R. acknowledge funding from MUR PRIN 2020 project n. 2020AFB3FX.
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de Aragão, E.V.F. et al. (2022). Coding Cross Sections of an Electron Charge Transfer Process. In: Gervasi, O., Murgante, B., Misra, S., Rocha, A.M.A.C., Garau, C. (eds) Computational Science and Its Applications – ICCSA 2022 Workshops. ICCSA 2022. Lecture Notes in Computer Science, vol 13382. Springer, Cham. https://doi.org/10.1007/978-3-031-10592-0_24
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