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.
Domains
Chemical Sciences
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Kossoski_2020_J._Phys. _Conf._Ser._1412_172010.pdf (185.23 Ko)
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