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On-the-fly dynamics simulations of transient anions

Abstract : A novel theoretical framework for describing the dynamics of transient anions is presented. An ensemble of classical trajectories is propagated on-the-fly, where resonance energies are computed with bound state techniques, and resonance widths are modeled with a combination of bound state and scattering calculations. The methodology was benchmarked against quantum dynamics results for model potential energy curves, and excellent agreement was attained. As a first application, we considered the electron induced dissociation of chloroethane. We found that electron attachment readily stretches the C-Cl bond, which stabilizes the transient anion within ∼10 fs and leads to the release of fast chloride ions. Both magnitude and shape of the computed dissociative electron attachment cross sections are very similar to the available experimental data, even though we found the results to be very sensitive on the accuracy of the underlying methods. These encouraging results place the proposed methodology as a promising approach for studies on transient anions dynamics of medium sized molecules.
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Submitted on : Tuesday, May 19, 2020 - 9:31:20 AM
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F. Kossoski, M. Varella, M. Barbatti. On-the-fly dynamics simulations of transient anions. Journal of Chemical Physics, American Institute of Physics, 2019, 151 (22), pp.224104. ⟨10.1063/1.5130547⟩. ⟨hal-02612332⟩

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