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Springer eBooks

Quantum Mechanical Facets of Chemical Bonds

Raymond Daudel

Published Jan 1, 1976• 4 citations
Publisher
DOI
10.1007/978-94-010-1523-3_2

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A Commentary on Robin Hendry’s Views on Molecular Structure, Emergence and Chemical Bonding

Eric R. Scerri

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.

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Nature of quantum chemistry

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Study text on selected topic of Quantum mechanics course

Jana Kyšková

The objective of this bachelor thesis is to prepare a study text on selected topics of quantum mechanics, which would be appropriate for the se- cond year students of education of Physics at FMP CU attending the Quantum mechanics course. This thesis consists of two topics - Multiparticle Systems and Chemical Bond. The study text should help students understand the mathema- tical methods used in the field of multiparticle systems, and solve elementary problems. The text also extends secondary-school chemistry knowledge about atom orbitals and chemical bond and provides an explanation of the structure of simple molecules using the valence bond theory. The thesis is based on author's own experience of the Quantum mechanics course, the main sources are the fore- ign textbooks of quantum mechanics and author's own notes from lectures held on FMP CU. 1

•Jan 1, 2019•0 citations
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 objective of this bachelor thesis is to prepare a study text on selected topics of quantum mechanics, which would be appropriate for the se- cond year students of education of Physics at FMP CU attending the Quantum mechanics course. This thesis consists of two topics - Multiparticle Systems and Chemical Bond. The study text should help students understand the mathema- tical methods used in the field of multiparticle systems, and solve elementary problems. The text also extends secondary-school chemistry knowledge about atom orbitals and chemical bond and provides an explanation of the structure of simple molecules using the valence bond theory. The thesis is based on author's own experience of the Quantum mechanics course, the main sources are the fore- ign textbooks of quantum mechanics and author's own notes from lectures held on FMP CU. 1