The analysis of the reaction force and its topology has provided a wide range of fruitful concepts in the theory of chemical reactivity over the years, allowing to identify chemically relevant regions along a reaction profile. The reaction force (RF), a projection of the Hellmann-Feynman forces acting on the nuclei of a molecular system onto a suitable reaction coordinate, is partitioned using the interacting quantum atoms approach (IQA). The exact IQA molecular energy decomposition is now shown to open a unique window to identify and quantify the chemical entities that drive or retard a chemical reaction. The RF/IQA coupling offers an extraordinarily detailed view of the type and number of elementary processes that take reactants into products, as tested on two sets of simple reactions.

中文翻译：

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反应力的相互作用量子原子分析：分析化学反应中驱动力和阻滞力的工具

多年来，对反作用力及其拓扑结构的分析在化学反应性理论中提供了广泛的富有成效的概念，允许沿着反应曲线识别化学相关区域。反作用力 (RF) 是作用在分子系统核上的赫尔曼-费曼力在合适的反应坐标上的投影，使用相互作用量子原子方法 (IQA) 进行划分。现在显示精确的 IQA 分子能量分解打开了一个独特的窗口，以识别和量化驱动或阻碍化学反应的化学实体。RF/IQA 耦合提供了将反应物转化为产品的基本过程的类型和数量的非常详细的视图，如在两组简单反应中进行的测试。