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arXiv · 2212.11903

Coding Cross Sections of an Electron Charge Transfer Process

Emília Valença Ferreira de Aragão·Luca Mancini·Xiao He·Noelia Faginas-Lago·Marzio Rosi·Daniela Ascenzi·Fernando Pirani
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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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Emília Valença Ferreira de Aragão, Luca Mancini, Xiao He, Noelia Faginas-Lago, Marzio Rosi, Daniela Ascenzi, Fernando Pirani. 2022-12-22. Coding Cross Sections of an Electron Charge Transfer Process. https://doi.org/10.1007/978-3-031-10592-0_24

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