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- Direct time delay calculation from quantum trajectory propagation based method: Application to one-dimensional ketene isomerization

Auteur(s): Dupuy L., Parlant Gerard, Poirier Bill, Scribano Y.(Corresp.)

(Document sans référence bibliographique) 2022-02-18


Résumé:

Resonances are ubiquitous in chemical reactions and can fully control the reactivity explaining the permanent ongoing high interest for this research's field. We report an efficient approach to accurately determine time delay of resonant reactive scattering processes described by a one-dimensional reactive scattering model. Our approach is based on the recent trajectory-ensemble reformulation of quantum mechanics, as recently proposed by one of the authors (Poirier). The time delay, as defined by F.T. Smith [Phys. Rev. \textbf{118}, 349 (1960)], is directly computed from the propagation of the quantum trajectory. We applied this new method on some simple analytical chemical reactions models and obtained an excellent agreement. Our approach is highly robust and accurate over all the energy domain and does not suffer from any adjustment problem since we are free from any parametrisation of complex absorbing potentials, a well-know difficulty of ABC-DVR methods. The quantum trajectory represents a very promising tool for the study of complex chemical reactions characterized by resonant tunneling effect.