By moving away from the traditional reductionist reading of the quantum theory of atoms in molecules (QTAIM), in this paper we analyze the role played by QTAIM in the relationship between molecular chemistry and quantum mechanics from an emergentist perspective. In particular, we show that such a relationship involves two steps: an intra - domain emergence and an inter - domain emergence . Intra-domain emergence, internal to quantum mechanics, results from the fact that the electron density, from which all the other QTAIM’s concepts are defined, arises from the wavefunction as a coarse-grained magnitude. Inter-domain emergence involves an analogical link, a mapping, between QTAIM’s entities, such as topological atoms and bond paths, and the entities that populate the molecular-chemistry domain, such as chemical atoms and chemical bonds.

中文翻译：

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两步出现：分子中原子的量子理论作为量子力学和分子化学之间的桥梁

通过摆脱对分子中原子量子理论（QTAIM）的传统还原论解读，在本文中，我们从涌现主义的角度分析了 QTAIM 在分子化学与量子力学之间的关系中所起的作用。特别地，我们表明这种关系涉及两个步骤：域内涌现和域间涌现。量子力学内部的域内出现源于这样一个事实，即定义所有其他 QTAIM 概念的电子密度来自作为粗粒度幅度的波函数。域间出现涉及 QTAIM 的实体（例如拓扑原子和键路径）与填充分子化学域的实体（例如化学原子和化学键）之间的类比链接、映射。