A novel non-classical mereological concept (Molecule in Atoms-of) built up by blending the Metaphysics of Xavier Zubiri and the Quantum Theory of Atoms in Molecules (QTAIM) of R. F. W. Bader is proposed. It is argued that this philosophical concept is necessary to properly account for what happens in a chemical reaction. From the topology of the gradient of the laplacian of the electronic charge density, \(\nabla \nabla^{2} \rho ( \varvec{r} )\) within the QTAIM framework, different “atomic graphs” (corresponding to different hybridizations) are found for each atom depending on the molecular context, reflecting how the whole molecule affects each atom. In this way, the whole molecular system imposes certain geometry onto each atom, and every atom exhibits different ontological modality. On the Metaphysical side, for X. Zubiri real things (denoted as “de Suyo”) are system of different notes (adventitious, constitutional and essential). The physical essence is the subsystem of essential notes (notes-of) with a coherence unity. Every note is grounded on the essence. The unity of the system is present somehow in every note-of beforehand, and every essential note-of turns towards the other (“respectivity”). The essence determines the position of each note within the system, and hence is the grounding for modality of the notes. By conflating both “theories” and taking the atoms as essential notes, we propose the concept of “Molecule in atoms-of” or “atoms-of in Molecules”. Within the course of a chemical reaction the atoms-of modified their “of” as required by the new molecular unity being formed, and eventually change their modality. The validity to the Zubiri’s statements, is attained by evaluating necessity (□) and possibility (◊) in a set-up of finite accessible “possible worlds”.

提出了一种融合Xavier Zubiri 的形而上学和RFW Bader 的分子中原子量子理论(QTAIM) 建立的一种新颖的非经典分流概念( Molecule in Atoms - of )。有人认为，这个哲学概念对于正确解释化学反应中发生的事情是必要的。从电子电荷密度的拉普拉斯算子的梯度拓扑，\(\nabla \nabla^{2} \rho ( \varvec{r} )\)在 QTAIM 框架内，根据分子上下文为每个原子找到不同的“原子图”（对应于不同的杂交），反映了整个分子如何影响每个原子。这样，整个分子系统就给每个原子赋予了一定的几何结构，每个原子都表现出不同的本体形态。在形而上学方面，对于 X. Zubiri 来说，真实事物（表示为“de Suyo”）是不同音符的系统（不定音、构成音和本质）。物理本质是本质音符的子系统（notes - of) 具有连贯统一性。每一个音符都以本质为基础。系统的统一性以某种方式预先存在于每个音符中，并且每个基本音符都转向另一个（“相关性”）。本质决定了每个音符在系统中的位置，因此是音符形态的基础。通过将两个“理论”结合起来，以原子为基本注释，我们提出了“原子中的分子-的”或“分子中的原子”的概念。在化学反应过程中，原子- of 修饰了它们的“of”根据需要，新的分子统一体正在形成，并最终改变它们的形态。Zubiri 陈述的有效性是通过在有限的可访问“可能世界”的设置中评估必要性（□）和可能性（◊）来实现的。