Mixed, quantum-classical description of electron density transfer in the collision process

In this work, we investigate an ion-atom model describing the time-dependent evolution of electron density during the collision. For a $ S^{3+}- H $ S 3 + − H system, numerical simulations are based on classical trajectory calculations, and the electron density behaviour is described with the time-d...

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Bibliographic Details
Published in:Molecular physics 2025-01, Vol.123 (1)
Main Authors: Wojda, Paweł, Łabuda, Marta, Kshevetskii, Sergey
Format: Article
Language:English
Subjects:
dynamics of ions interaction
Electron density transfer
finite difference method
Schrödinger equation
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Summary:In this work, we investigate an ion-atom model describing the time-dependent evolution of electron density during the collision. For a $ S^{3+}- H $ S 3 + − H system, numerical simulations are based on classical trajectory calculations, and the electron density behaviour is described with the time-dependent Schrödinger equation. We apply the finite difference method to obtain quantitative insights into the charge transfer dynamics, providing detailed information about the spatial and temporal evolution of the collision process. The results are given for representative examples of the collision, from eV to keV range of energies, in head-on collision as well as for different values of impact parameter. A validity and precision of the proposed model and interpretation of the particle collision in terms of eigenstates are also discussed.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2024.2347532