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A new chapter in the problem of the reduction of chemistry to physics: the Quantum Theory of Atoms in Molecules
Foundations of Chemistry ( IF 0.9 ) Pub Date : 2019-01-01 , DOI: 10.1007/s10698-018-09332-1
Jesus Alberto Jaimes Arriaga , Sebastian Fortin , Olimpia Lombardi

The problem of the reduction of chemistry to physics has been traditionally addressed in terms of classical structural chemistry and standard quantum mechanics. In this work, we will study the problem from the perspective of the Quantum Theory of Atoms in Molecules (QTAIM), proposed by Richard Bader in the nineties. The purpose of this article is to unveil the role of QTAIM in the inter-theoretical relations between chemistry and physics. We argue that, although the QTAIM solves two relevant obstacles to reduction by providing a rigorous definition of chemical bond and of atoms in a molecule, it appeals to concepts that are unacceptable in the quantum–mechanical context. Therefore, the QTAIM fails to provide the desired reduction. On the other hand, we will show that the QTAIM is more similar to Bohmian mechanics and that the basic elements of both theories are closely related.

中文翻译:

化学还原物理问题的新篇章:分子中原子的量子理论

将化学还原为物理学的问题传统上是根据经典结构化学和标准量子力学来解决的。在这项工作中,我们将从 90 年代理查德·巴德 (Richard Bader) 提出的分子中原子量子理论 (QTAIM) 的角度来研究这个问题。本文的目的是揭示 QTAIM 在化学和物理之间的理论间关系中的作用。我们认为,虽然 QTAIM 通过提供分子中化学键和原子的严格定义解决了还原的两个相关障碍,但它吸引了在量子力学背景下不可接受的概念。因此,QTAIM 未能提供所需的减少。另一方面,
更新日期:2019-01-01
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