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 nonelectrostatic 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-St¨uckelberg 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.

Coding Cross Sections of an Electron Charge Transfer Process / de Aragao, E. V. F.; Mancini, L.; He, X.; Faginas-Lago, N.; Rosi, M.; Ascenzi, D.; Pirani, F.. - ELETTRONICO. - 13382:(2022), pp. 319-333. [10.1007/978-3-031-10592-0_24]

Coding Cross Sections of an Electron Charge Transfer Process

He X.;Ascenzi D.;
2022-01-01

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 nonelectrostatic 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-St¨uckelberg 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.
2022
Osvaldo Gervasi, Beniamino Murgante, Sanjay Misra, Ana Maria A. C. Rocha, Chiara Garau
Computational Science and Its Applications – ICCSA 2022 Workshops. ICCSA 2022. Lecture Notes in Computer Science
Switzerland
Springer Nature
978-3-031-10591-3
978-3-031-10592-0
de Aragao, E. V. F.; Mancini, L.; He, X.; Faginas-Lago, N.; Rosi, M.; Ascenzi, D.; Pirani, F.
Coding Cross Sections of an Electron Charge Transfer Process / de Aragao, E. V. F.; Mancini, L.; He, X.; Faginas-Lago, N.; Rosi, M.; Ascenzi, D.; Pirani, F.. - ELETTRONICO. - 13382:(2022), pp. 319-333. [10.1007/978-3-031-10592-0_24]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11572/359963
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