Models for Quantum Chemistry

C. K. J�rgensen

Hernán Lucas Accorinti, Juan Camilo Martínez González

Hinne Hettema

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.

Jacek Karwowski

Karim P. Y. Thébault

Quantum chemistry is the use of quantum mechanics to model molecules and their dynamics. In this article we will seek to understand quantum chemical practice via the lens of `de-idealization' based upon a selection of examples together with a more general survey of relevant scientific literature. We will offer some general remarks regarding the problem of modelling molecules and the different approach quantum chemists have developed. We will then consider features of two particular models relating to diatomic molecules and environmental interaction before returning to a more general discussion of the different dimensions of de-idealization relevant to quantum chemistry. Our discussion will support the general claim of continuity between the various families of models in quantum chemistry show and other areas of quantum matter modelling and of the commonness of de-idealization approach under which a model can be modified to be more realistic model in the sense of empirical adequacy without necessarily involving constructing representations that are more veridical.

Ricardo Vivas‐Reyes

Abstract In this contribution, the role of epistemology in understanding quantum chemistry is discussed. Quantum chemistry is the study of the behavior of atoms and molecules using the principles of quantum mechanics. Epistemology helps us evaluate claims to knowledge, distinguish between justified and unjustified beliefs, and assess the reliability of scientific methods. In quantum chemistry, the epistemology of knowledge is heavily influenced by the mathematical nature of quantum mechanics, and models can be tested, proven, and validated through experimentation. This paper also discusses key concepts used in quantum chemistry, such as the wave-particle duality of matter and the uncertainty principle. This work utilizes Kant’s philosophy of science to frame debates and discussions in quantum chemistry, particularly with regard to the interplay between empirical observation and theory. Additionally, the text explores how Kant’s ideas about the role of the mind in constructing our understanding of the world can help us comprehend the counterintuitive phenomena of quantum mechanics and its applications in quantum chemistry theory.