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On-the-fly dynamics simulation of dissociative electron attachment to chloroethane

Abstract : Synopsis We present a novel theoretical approach for describing dissociative electron attachment. It is is based on classically propagating the nuclei on the potential surface of the resonant anion, which is described by bound state methods, while electron autodetachment is taken into account with an ad-hoc model built from scattering calculation results. As a first application, we considered the electron induced dissociation of chloroethane. Comparison to experimental data is very encouraging. The simulations reveal further details on the underlying dynamics of the dissociation.
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https://hal-amu.archives-ouvertes.fr/hal-03812068
Contributor : Carine Dou Goarin Connect in order to contact the contributor
Submitted on : Wednesday, October 12, 2022 - 1:56:22 PM
Last modification on : Saturday, October 15, 2022 - 4:53:24 AM

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F Kossoski, M Barbatti. On-the-fly dynamics simulation of dissociative electron attachment to chloroethane. Journal of Physics: Conference Series, 2020, 1412 (17), pp.172010. ⟨10.1088/1742-6596/1412/17/172010⟩. ⟨hal-03812068⟩

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