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Is Quantum Chemistry a Degenerating Research Programme

Hinne Hettema

Published Jul 1, 2007• 1 citation
OpenAlex

Abstract

This note is intended to address one particular issue in the relative status of Quantum Chemistry in comparison to both Chemistry and Physics. It has been suggested, in the context of the question of the reduction relations between Chemistry and Physics that Quantum Chemistry as a research programme is incapable of furnishing useful guidance to practising chemists. If true, this claim will let us qualify Quantum Chemistry as a degenerating research programme, which, due to its complexity has difficulty to be applied to Chemistry. This claim is shown to be false. The replacement claim I wish to make is that Quantum Chemistry is perfectly capable of furnishing such guidance, but renders the ontological status of many models favored by chemists problematic. Quantum Chemistry, however, validates these models in an instrumental fashion. I will argue that Quantum Chemistry is a progressive research programme.

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This note is intended to address one particular issue in the relative status of Quantum Chemistry in comparison to both Chemistry and Physics. It has been suggested, in the context of the question of the reduction relations between Chemistry and Physics that Quantum Chemistry as a research programme is incapable of furnishing useful guidance to practising chemists. If true, this claim will let us qualify Quantum Chemistry as a degenerating research programme, which, due to its complexity has difficulty to be applied to Chemistry. This claim is shown to be false. The replacement claim I wish to make is that Quantum Chemistry is perfectly capable of furnishing such guidance, but renders the ontological status of many models favored by chemists problematic. Quantum Chemistry, however, validates these models in an instrumental fashion. I will argue that Quantum Chemistry is a progressive research programme.
I claim that the question of whether chemistry is reduced to quantum mechanics is more ambiguous and multi-faceted than generally supposed. For example, chemistry appears to be both reduced and not reduced at the same time depending on the perspective that one adopts. Similarly, I argue that some conceptual issues in quantum mechanics are ambiguous and can only be laid to rest by embracing paradox and ambiguity rather than regarding them as obstacles to be overcome. Recent work in the reduction of chemistry is also reviewed, including discussions of the ontological reduction of chemistry and the question of the emergence of chemistry from physics.
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.
I claim that the question of whether chemistry is reduced to quan- tum mechanics is more ambiguous and multi-faceted than generally supposed. For example, chemistry appears to be both reduced and not reduced at the same time depending on the perspective that one adopts. Similarly, I argue that some conceptual issues in quantum mechanics are ambiguous and can only be laid to rest by embracing paradox and ambiguity rather than regarding them as obstacles to be overcome. Recent work in the reduction of chemistry is also reviewed, including discussions of the ontological reduction of chemis- try and the question of the emergence of chemistry from physics.
Idealization presents well known problems for realist views of theories: truth cannot be what we want in our theories if we knowingly introduce falsity into our theoretical treatments. One attractive defence of realism has it that, although idealized models themselves falsely represent their subjects, they stand in for intractable exact treatments in the theoretical deductions from true premises that constitute explanations and predictions. In this paper I will argue that on this proxy view of idealized models, certain relations are to be expected between theory and model, relations that fail to hold between quantum mechanics and its applications in quantum chemistry. What is needed is a view of what makes a molecular model a good one that is independent of its relation to some exact treatment.
Philosophers mainly refer to quantum chemistry in order to address questions about the reducibility or autonomy of chemistry relative to quantum physics, and to argue for or against ontological emergence. To make their point, they scrutinize quantum approximations and formalisms as if they were independent of the questions at stake. This paper proposes a return to history and to the laboratory so as to emphasize how quantum chemists never cease to negotiate the relationships between a molecule, its parts, and its environment. This investigation will enable us to draw methodological conclusions about the role of history within philosophical studies, and to examine how quantum chemistry can clarify important philosophical and mereological issues relatedto the emergence/reduction debate, or to the way instruments and contexts are involved in the material making and the formal description of wholes and parts.
Abstract Despite the successful development of quantum chemistry, the deep breakdown between the conceptual basis of standard quantum mechanics and some implicit ontological assumptions of quantum chemistry is only rarely acknowledged. In fact, in the framework of standard quantum mechanics, quantum systems are not individual objects in the philosophical sense: they cannot be individualized by their positions in space and time and, as a consequence, they have no trajectories. By contrast, the basic magnitude in quantum chemistry is the electronic density, which is commonly interpreted in terms of the definite positions occupied by the individual electron in its motion around the nucleus. In the present paper, it will be argued that Bohmian Mechanics offers an ontological picture that is much closer to the quantum chemists’ way of conceiving their research field.