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Current Physical Chemistry

On the Autonomous Existence of Chemical Entities

Olímpia Lombardi, Martín Labarca

Published Jan 1, 2011• 11 citations
Publisher

Abstract

According to a traditional assumption, in principle chemistry could be derived from physics because chemical entities are nothing else than very complex physical entities. This assumption counts against the autonomy of chemistry as a scientific discipline or, at least, supports its secondary position with respect to physics. In this paper we review the arguments used for and against the idea that chemistry is nothing else than a branch of physics. In particular, we consider the status of chemical entities in the light of the discussions around the supposed visualization of orbitals. On this basis, we defend the autonomous existence of the chemical world. Keywords: Molecular chemistry, Quantum mechanics, Reduction, Orbitals, Wavefunction, Semiclassical-electrons, Born-Oppenheimer approximation, Autonomous Existence, medieval alchemy, Dirac's words, phenomenological science, macroscopic phenomena, multicomponent systems, billiard-ball, secondary science, illuminating metaphor, Existence of Orbitals, SchrOdinger equation, contextuality of quantum mechanics, hypothetical superposition, quasi-classical WKB, unacceptable self-contradiction

DOI
10.2174/1877946811101010069

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According to a traditional assumption, in principle chemistry could be derived from physics because chemical entities are nothing else than very complex physical entities. This assumption counts against the autonomy of chemistry as a scientific discipline or, at least, supports its secondary position with respect to physics. In this paper we review the arguments used for and against the idea that chemistry is nothing else than a branch of physics. In particular, we consider the status of chemical entities in the light of the discussions around the supposed visualization of orbitals. On this basis, we defend the autonomous existence of the chemical world. Keywords: Molecular chemistry, Quantum mechanics, Reduction, Orbitals, Wavefunction, Semiclassical-electrons, Born-Oppenheimer approximation, Autonomous Existence, medieval alchemy, Dirac's words, phenomenological science, macroscopic phenomena, multicomponent systems, billiard-ball, secondary science, illuminating metaphor, Existence of Orbitals, SchrOdinger equation, contextuality of quantum mechanics, hypothetical superposition, quasi-classical WKB, unacceptable self-contradiction
Quantum chemistry is the branch of chemistry whose primary focus is the application of quantum mechanics to chemical systems at the molecular level. Precisely due to its peculiar position between chemistry and physics, in the last times it has begun to engage the interest of the philosophers of chemistry. Nevertheless, in this philosophical field, quantum chemistry has been studied mainly from a historical viewpoint or from a perspective interested on methodological issues. By contrast, the question that will guide this article is: what kind of ontic items are those studied by quantum chemistry? In order to develop the argumentation, first the relevance of the ontological questions will be addressed. Then, it will be considered in what measure the Born-Oppenheimer approximation and the quantum-chemistry concept of electron fit in the quantum theoretical context. Finally, some issues about what quantum chemistry refers to will be discussed.
The concept of atomic and molecular orbitals has been a fundamental pillar in modern chemistry, shedding light on the structures and reactivity of chemical compounds. This article examines the evolution and significance of orbital theory, its applications in chemistry, and the ongoing debate about the existence of orbitals from both physics and chemistry perspectives. Philosophical aspects related to the ontology of orbitals are explored, emphasizing the complex interplay between mathematical abstractions and tangible reality. The multifaceted nature of orbitals, their role in quantum mechanics, and their implications for understanding the quantum realm are discussed. While the debate surrounding the ontological status of orbitals remains ongoing, it highlights the profound nature of inquiries into the fundamental essence of reality. This exploration underscores the significance of continuous research and discourse in advancing our understanding of these fundamental constituents of the quantum world.
Abstract In this article I examine several related views expressed by Robin Hendry concerning molecular structure, emergence and chemical bonding. There is a long-standing problem in the philosophy of chemistry arising from the fact that molecular structure cannot be strictly derived from quantum mechanics. Two or more compounds which share a molecular formula, but which differ with respect to their structures, have identical Hamiltonian operators within the quantum mechanical formalism. As a consequence, the properties of all such isomers yield precisely the same calculated quantities such as their energies, dipole moments etc. The only means through which the difference between the isomers can be recovered is to build their structures into the quantum mechanical calculations, something that is carried out by the application of the Born-Oppenheimer approximation. Consequently, it has been argued by many authors that molecular structure is written in ‘by hand’ rather than derived. Robin Hendry is one such author, but he goes a great deal further by proposing that this situation implies the existence of emergence and downward causation. In the current article I argue that there are alternative explanations which render emergence and downward causation redundant. Such an alternative lies in the notion of quantum decoherence and the appeal to work in the foundations of physics, which posits that the various isomers exist as a superposition until their wavefunctions are collapsed either by observation or by interacting with their environment. Hendry also alludes to a debate among chemists as to whether chemical bonds are real or not, in the sense of directional connections between two or more nuclei in any given molecule. I reject this view and propose that the structural and energetic views of chemical bonding, that have been discussed by some philosophers of chemistry including Hendry, do not refer to any essential ontological differences. I agree that chemists view bonding in a more realistic fashion and may consider bonds to be in some senses real, while physicists may consider bonding in more abstract energetic terms. However, I do not believe that such differences in scientific practice and attitudes should be considered to offer a window as to the ontological status of bonding or whether bonding is real. Finally, I discuss the kinetic energy school of chemical bonding which would seem to challenge any notion of bonds as directional entities, since bonding is no longer regarded as being primarily due to the build-up of electron density between nuclei.
The aim of the present paper is to analyze the problem of the relationship between\nchemistry and physics, by focusing on the widely discussed case of the atomic orbitals.\nWe will begin by remembering the difference between the physical and the chemical interpretation\nof the concept of orbital. Then, we will refer to the claim made in 1999 that\natomic orbitals have been directly imaged for the first time. On this basis, we will analyze\nthe problem from a new approach, by comparing the concept of orbital used in physics with\nthe concept of orbital used in chemistry. Such an analysis will allow us to argue for an ontological\npluralism that admits the coexistence of different ontologies without priorities or\nmetaphysical privileges. From this philosophical framework, the concepts of chemical orbital\nand physical orbital correspond to two different ontologies. As a consequence, chemical orbitals\nare real entities belonging to the ontology of molecular chemistry, and can be observed\nlike any other entity not belonging to the quantum mechanical ontology.
Most contemporary chemists consider quantum mechanics to be the foundational theory of their discipline, although few of the calculations that a strict reduction would seem to require have ever been produced. In this essay I discuss contemporary algebraic and diagrammatic representations of molecular systems derived from quantum mechanical models, specifically configuration interaction wavefunctions for ab initio calculations and molecular orbital energy diagrams. My aim is to suggest that recent dissatisfaction with reductive accounts of chemical theory may stem from both the inability of standard accounts of reduction to incorporate the diverse forms of representation found in chemical practice and our philosophical predilection to analyze all connections between theories in terms of logical reduction.
Abstract Philosophers have claimed that: (a) Born–Oppenheimer approximation methods for solving molecular Schrödinger equations violate the Heisenberg uncertainty relations; therefore, (b) ‘quantum chemistry’ is not fully quantum; and (c) therefore chemistry does not reduce to physics. This paper analyses the reasoning behind Born–Oppenheimer methods and shows that they are internally consistent and fully quantum mechanical, contrary to (a)–(c). Our analysis addresses important issues of mathematical rigour, physical idealization, reduction, and classicality in the quantum theory of molecules, and we propose an agenda for the philosophy of quantum chemistry more grounded in scientific practice.