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Direct dynamics simulations of transient negative ions (copie 1)

Fabris Kossoski (Aix Marseille)

Category: Séminaires de l'équipe CT

Lieu et heure: Salle N20bis, 3 eme étage, bâtiment Lavoisier, 11h.

Fabris Kossoski  (Aix Marseille)

Direct dynamics simulations of transient negative ions

Electron capture by a molecular target can give rise to a resonant 
anion, which decays either by detachment of the excess electron or by 
dissociation. The later process, dissociative electron attachment (DEA), 
plays key roles in radiation induced biological damage, current and 
nascent technological applications, interstellar medium, among others. 
Existing theoretical descriptions of DEA usually rely on propagating the 
nuclear wavepacket on complex potential energy surfaces, which are built 
from computationally demanding scattering calculations. Here I will 
present an alternative approach to the problem, where the resonant 
anions are described with bound state methods, nuclei are propagated 
classically, and electron autodetachment is accounted for by a model 
that requires few scattering calculations. This approach was first 
benchmarked against quantum wavepacket propagation on model potential 
energy curves, while the very first application concerned DEA to 
chloroethane. Initial results are encouraging, which place the proposed 
methodology as a promising approach for studies on transient anions 
dynamics of medium sized molecules.



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