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Insights into the chemical meanings of the reaction electronic flux

Abstract : The negative derivative of the chemical potential with respect to the reaction coordinate is called reaction electronic flux and has recently focused a wide interest to better understand chemical reactions at molecular level. After much consideration, it is now well accepted that positive REF values are associated with spontaneous processes, while negative REF ones translate unspontaneous phenomena. These characteristics of the REF are based on a thermodynamic analogy and have been shown right through computational results. In this paper, we develop two analytical expressions of the REF in both the canonical and the grand canonical ensembles. The connection between both equations is established. They are then analyzed, and some arguments are put forward to support the alleged characteristic of the REF and its ability to properly discriminate spontaneous from unspontaneous phenomena.
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Contributor : Agnès Bussy <>
Submitted on : Monday, September 12, 2016 - 7:51:48 AM
Last modification on : Tuesday, May 18, 2021 - 9:58:24 AM



Christophe Morell, Vincent Tognetti, Emmanuelle Bignon, Elise Dumont, Noemi Hernandez-Haro, et al.. Insights into the chemical meanings of the reaction electronic flux. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2015, 134 (11), pp.133. ⟨10.1007/s00214-015-1730-7⟩. ⟨hal-01363815⟩



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