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Article Dans Une Revue The Journal of Chemical Physics Année : 2022

Chemical reaction thresholds according to classical-limit quantum dynamics

Résumé

Classical-limit quantum dynamics is used to explain the origin of the quantum thresholds of chemical reactions from their classical dynamics when these are vibrationally nonadiabatic across the interaction region. This study is performed within the framework of an elementary model of chemical reaction that mimics the passage from the free rotation of the reagents to the bending vibration at the transition state to the free rotation of the products.
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Dates et versions

hal-03809724 , version 1 (11-10-2022)

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L. Bonnet, C. Crespos, M. Monnerville. Chemical reaction thresholds according to classical-limit quantum dynamics. The Journal of Chemical Physics, 2022, 157 (9), pp.094114. ⟨10.1063/5.0101311⟩. ⟨hal-03809724⟩
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