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Coarse Graining and the Quantum Theory of Atoms in Molecules

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Philosophical Perspectives in Quantum Chemistry

Part of the book series: Synthese Library ((SYLI,volume 461))

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Abstract

This chapter explores the role played by the Quantum Theory of Atoms in Molecules (QTAIM) in the relation between molecular chemistry and quantum mechanics, in the conceptual framework of coarse graining. It is shown that the electron density is a coarse-grained magnitude when considered from the viewpoint of quantum mechanics. As a consequence, all the concepts defined in terms of the electron density, such as those of topological atom and bond path, are also coarse-grained concepts in relation to quantum mechanics. Since coarse graining is a paradigmatic example of multiple realizability and, with this, of supervenience, the way in which the relationship between QTAIM and quantum mechanics is conceived depends on how supervenience is philosophically interpreted, and this in turn affects how the relationship between molecular chemistry and quantum mechanics is understood.

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Acknowledgments

Chérif F. Matta acknowledges the Natural Sciences and Engineering Research Council of Canada (NSERC), the Canada Foundation for Innovation (CFI), and Mount Saint Vincent University for funding. Olimpia Lombardi acknowledges CONICET (National Council of Scientific and Technical Research) and ANPCyT (National Agency of Scientific and Technological Promotion) of Argentina.

Author information

Authors and Affiliations

  1. University of Buenos Aires and CONICET, Ciudad de Buenos Aires, Argentina

    Olimpia Lombardi

  2. Mount Saint Vincent University, Department of Chemistry and Physics, Halifax, NS, Canada

    Chérif F. Matta

Authors
  1. Olimpia Lombardi
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  2. Chérif F. Matta
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Editors and Affiliations

  1. University of Buenos Aires and CONICET, Ciudad de Buenos Aires, Argentina

    Olimpia Lombardi

  2. University of Buenos Aires and CONICET, Ciudad de Buenos Aires, Argentina

    Juan Camilo Martínez González

  3. CONICET, Universidad de Buenos Aires, Buenos Aires, Argentina

    Sebastian Fortin

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Lombardi, O., Matta, C.F. (2022). Coarse Graining and the Quantum Theory of Atoms in Molecules. In: Lombardi, O., Martínez González, J.C., Fortin, S. (eds) Philosophical Perspectives in Quantum Chemistry. Synthese Library, vol 461. Springer, Cham. https://doi.org/10.1007/978-3-030-98373-4_10

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