Interatomic Coulombic electron capture beyond the virtual photon approximation

Via the interatomic Coulombic electron capture (ICEC) process, an electron can be captured by an atom or a molecule, while the binding and excess energy is transferred, via a long-range Coulomb interaction, to a neighboring atom or molecule. The transferred energy can be used to ionize or electronically excite the neighboring species. When the two species are asymptotically far apart, an analytical formula for the ICEC cross sections can be derived. The latter can then be estimated using only the energies and the photoionization cross sections of each species. In this work, we develop an analytical model that allows us to predict the ICEC cross sections when the size of the involved species is comparable to the distance between the two entities. Using ab initio R-matrix results for various systems, we show that the new model reduces the error of the asymptotic formula by two orders of magnitude on average while only using parameters that can be taken from the properties of each species.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2024-11-05
DOI
https://doi.org/10.1063/5.0227540
Citations
2
Primary Topic
Molecular Junctions and Nanostructures
Type
article
Field-Weighted Citation Impact
0.42
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article

Interatomic Coulombic electron capture beyond the virtual photon approximation

Vincent Graves, Přemysl Kolorenč, J. Šenk, Jimena D. Gorfinkiel et al.
2 citations
The Journal of Chemical Physics
Molecular Junctions and Nanostructures
0.42
article

Interatomic Coulombic electron capture beyond the virtual photon approximation

Vincent Graves, Přemysl Kolorenč, J. Šenk, Jimena D. Gorfinkiel, Nicolas Sisourat
article en
2 citations

Abstract

Via the interatomic Coulombic electron capture (ICEC) process, an electron can be captured by an atom or a molecule, while the binding and excess energy is transferred, via a long-range Coulomb interaction, to a neighboring atom or molecule. The transferred energy can be used to ionize or electronically excite the neighboring species. When the two species are asymptotically far apart, an analytical formula for the ICEC cross sections can be derived. The latter can then be estimated using only the energies and the photoionization cross sections of each species. In this work, we develop an analytical model that allows us to predict the ICEC cross sections when the size of the involved species is comparable to the distance between the two entities. Using ab initio R-matrix results for various systems, we show that the new model reduces the error of the asymptotic formula by two orders of magnitude on average while only using parameters that can be taken from the properties of each species.

The Journal of Chemical PhysicsVol. 161(17)
Centre National de la Recherche Scientifique (FR), The Open University (GB), Charles University (CZ), Sorbonne Université (FR), Institute of Theoretical Physics (CN), Laboratoire de Chimie Physique - Matière et Rayonnement (FR)
Openalex Percentile: Top 37%
Molecular Junctions and Nanostructures
0.42
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