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, 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. (shrink)

Quantum physics is the foundation for chemistry, but the concept of chemical bonding is not easily reconciled with quantum mechanical models of molecular systems. The quantum theory of atoms in molecules, developed by Richard F.W. Bader and colleagues, seeks to define bonding using a topological analysis of the electron density distribution. The “bond paths” identified by the analysis are posited as indicators of a special pairwise physical relationship between atoms. While elements of the theory remain subject to debate, I argue (...) that QTAIM embodies a distinctive interactive conception of bonding that is an attractive alternative to others previously discussed. (shrink)

Shortly before his death, Richard Bader commented in this Journal on the dichotomy that exists within chemistry and between chemists. We believe that the dichotomy results from different goals and objectives inherent in the chemical disciplines. At one extreme are designers who synthesize new molecules with interesting properties. For these chemists, the rationale underpinning molecular synthesis is far less important than the end product—the molecules themselves. At the other extreme are the chemists who seek a fundamental understanding of molecular properties. (...) We suggest that the Quantum Theory of Atoms in Molecules, by virtue of the rich hierarchical structure inherent in the theory, offers a bridge through which to unite these two groups. However, if there is to be reconciliation, it falls to the theorists to develop “quantum mechanically” correct tools and concepts useful to the synthetic and applied chemist. (shrink)

A novel non-classical mereological concept built up by blending the Metaphysics of Xavier Zubiri and the Quantum Theory of Atoms in Molecules 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, \\) within the QTAIM framework, different “atomic graphs” 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 are system of different notes. The physical essence is the subsystem of essential notes 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. 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”. (shrink)

By moving away from the traditional reductionist reading of the quantum theory of atoms in molecules, 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. (shrink)

The concepts of atoms and bonds in molecules which appeared in chemistry during the nineteenth century are unavoidable to explain the structure and the reactivity of the matter at a chemical level of understanding. Although they can be criticized from a strict reductionist point of view, because neither atoms nor bonds are observable in the sense of quantum mechanics, the topological and statistical interpretative approaches of quantum chemistry (quantum theory of atoms in molecules, electron localization function and maximum probability domain) (...) provide consistent definitions which accommodate chemistry and quantum mechanics. (shrink)

To be, or not to be, that is the question…In his wonderful Facts and Mysteries, Martinus Veltman terminates a section with an anecdote: “When quarks were not immediately discovered after the introduction by Gell-Mann he took to calling them symbolic, saying they were indices. In the early seventies I met him at CERN and he again said something in that spirit. I then jumped up, coming down with some impact that made the floor tremble, and asked him: Do I look (...) like a heap of indices? This visibly rattled him, and indeed after that he no more advocated this vision, at least not as far as I know” (see page 240 in Veltman 2003). Although it is probable that Murray Gell-Mann, the inventor of quarks, has changed his mind regarding the reality of his symbols after this tough conversation, even later in the start of eighties the reality of quarks, as basic constituents of protons and neutrons, was a matter of disputes and exchanges (Shrader-Frechette 1982a, b; Albright 1982; Gruender 1982). A g. (shrink)

Editorial 40 Content Type Journal Article Category Editorial Pages 1-2 DOI 10.1007/s10698-012-9148-y Authors Eric R. Scerri, Department of Chemistry and Biochemistry, UCLA, Los Angeles, CA 90095, USA Journal Foundations of Chemistry Online ISSN 1572-8463 Print ISSN 1386-4238.

In a recent article entitled “The problem of molecular structure just is the measurement problem”, Alexander Franklin and Vanessa Seifert argue that insofar as the quantum measurement problem is solved, the problems of molecular structure are resolved as well. The purpose of the present article is to show that such a claim is too optimistic. Although the solution of the quantum measurement problem is relevant to how the problem of molecular structure is faced, such a solution is not sufficient to (...) account for the structure of molecules as understood in the field of chemistry. (shrink)

An Aristotelian philosophy of nature offers an alternative to reduction for the conception of the inter-theoretical relationships between molecular chemistry and quantum mechanics. A basic ingredient for such an approach is an ontology of fundamental causal powers, and this work aims to develop such an ontology by drawing on quantum-chemical entities, particularly, the electron density. This notion is central to the Quantum Theory of Atoms in Molecules, a theory of molecular structure developed by Richard F. W. Bader, which describes molecules (...) and atoms in terms precisely of the electron density. Then, by identifying a philosophical tension in Bader’s discourse about the nature of electron density, the work will analyze this central notion in terms of the categorical/dispositional distinction regarding properties. The central idea is that electron density can be conceived as categorical and dispositional at once, and this very characterization can avoid Bader’s philosophical tension. (shrink)