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

Frédéric Guégan, Vincent Tognetti, Jorge I. Martínez-Araya, Henry Chermette, Lynda Merzoud, Alejandro Toro-Labbé, Christophe Morell

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

1 Cita (Scopus)

Resumen

A 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.

Idioma originalInglés
Páginas (desde-hasta)23553-23562
Número de páginas10
PublicaciónPhysical chemistry chemical physics : PCCP
Volumen22
N.º41
DOI
EstadoPublicada - 28 oct 2020

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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