A statistical thermodynamics view of electron density polarisation: Application to chemical selectivity

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dc.contributor.authorGuégan F.
dc.contributor.authorTognetti V.
dc.contributor.authorMartínez-Araya J.I.
dc.contributor.authorChermette H.
dc.contributor.authorMerzoud L.
dc.contributor.authorToro-Labbé A.
dc.contributor.authorMorell C.
dc.date.accessioned2021-10-26T15:38:26Z
dc.date.available2021-10-26T15:38:26Z
dc.date.issued2020-11
dc.descriptionIndexación Scopuses
dc.description.abstractA fundamental link between conceptual density functional theory and statistical thermodynamics is herein drawn, showing that intermolecular electrostatic interactions can be understood in terms of effective work and heat exchange. From a more detailed analysis of the heat exchange in a perturbation theory framework, an associated entropy can be subsequently derived, which appears to be a suitable descriptor for the local polarisability of the electron density. A general rule of thumb is evidenced: the more the perturbation can be spread, both through space and among the excited states, the larger the heat exchange and entropy. © the Owner Societies.es
dc.description.urihttps://pubs.rsc.org/en/content/articlelanding/2020/CP/D0CP03228J
dc.identifier.citationPhysical Chemistry Chemical Physics, Volume 22, Issue 41, Pages 23553 - 235627 November 2020es
dc.identifier.doi10.1039/d0cp03228j
dc.identifier.issn14639076
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/20650
dc.language.isoenes
dc.publisherRoyal Society of Chemistryes
dc.subjectChemical Reactivityes
dc.subjectElectronegativityes
dc.subjectParres
dc.titleA statistical thermodynamics view of electron density polarisation: Application to chemical selectivityes
dc.typeArtículoes
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