On-the-fly dynamics simulation of dissociative electron attachment to chloroethane - Aix-Marseille Université Accéder directement au contenu
Article Dans Une Revue Journal of Physics: Conference Series Année : 2020

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

M Barbatti

Résumé

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.

Domaines

Chimie
Fichier principal
Vignette du fichier
Kossoski_2020_J._Phys. _Conf._Ser._1412_172010.pdf (185.23 Ko) Télécharger le fichier
Origine : Fichiers éditeurs autorisés sur une archive ouverte

Dates et versions

hal-03812068 , version 1 (12-10-2022)

Licence

Paternité

Identifiants

Citer

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⟩
5 Consultations
13 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More