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A statistical thermodynamics view of electron density polarisation: application to chemical selectivity.
- Source :
- Physical Chemistry Chemical Physics (PCCP); 11/7/2020, Vol. 22 Issue 41, p23553-23562, 10p
- Publication Year :
- 2020
-
Abstract
- 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14639076
- Volume :
- 22
- Issue :
- 41
- Database :
- Complementary Index
- Journal :
- Physical Chemistry Chemical Physics (PCCP)
- Publication Type :
- Academic Journal
- Accession number :
- 146675785
- Full Text :
- https://doi.org/10.1039/d0cp03228j