Insights into the chemical meanings of the reaction electronic flux

摘要: The negative derivative of the chemical potential with respect to reaction coordinate is called electronic flux and has recently focused a wide interest better understand reactions at molecular level. After much consideration, it now well accepted that positive REF values are associated spontaneous processes, while ones translate unspontaneous phenomena. These characteristics based on thermodynamic analogy have been shown right through computational results. In this paper, we develop two analytical expressions in both canonical grand ensembles. connection between equations established. They then analyzed, some arguments put forward support alleged characteristic its ability properly discriminate from