INVESTIGADORES
LOMBARDI olimpia Iris
artículos
Título:
Two-step emergence: The Quantum Theory of Atoms in Molecules as a bridge between quantum mechanics and molecular chemistry
Autor/es:
CHERIF MATTA; OLIMPIA LOMBARDI; JESÚS JAIMES ARRIAGA
Revista:
FOUNDATIONS OF CHEMISTRY
Editorial:
SPRINGER
Referencias:
Lugar: Dordrecht; Año: 2020 vol. 22 p. 107 - 129
ISSN:
1386-4238
Resumen:
By moving away from the traditional reductionist reading of the quantum theory of atoms in molecules (QTAIM), in this paper we analyze the role played by QTAIM in the relationship between molecular chemistry and quantum mechanics from an emergentist perspective. In particular, we show that such a relationship involves two steps: an intra-domain emergence and an inter-domain emergence. Intra-domain emergence, internal to quantum mechanics, results from the fact that the electron density, from which all the other QTAIM?s concepts are defined, arises from the wavefunction as a coarse-grained magnitude. Inter-domain emergence involves an analogical link, a mapping, between QTAIM?s entities, such as topological atoms and bond paths, and the entities that populate the molecular-chemistry domain, such as chemical atoms and chemical bonds.