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Updated: Jul 9, 2026
08:21
Quantitative Hardness Measurement by Instrumented AFM-indentation
Published on: November 22, 2016
The hardness kernel as the basis for global and local reactivity indices
Miquel Torrent-Sucarrat1, Pedro Salvador, Miquel Solà
1Eenheid Algemene Chemie, Faculteit Wetenschappen, Vrije Universiteit Brussel, Pleinlaan 2, Brussels, Belgium. mtorrent@vub.ac.be
Journal of Computational Chemistry
|November 30, 2007
Summary
This study enhances methods for calculating molecular hardness and Fukui functions. It introduces local and condensed atomic hardness, offering new descriptors for chemical reactivity in polyatomic molecules.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Chemical Reactivity Theory
Background:
- Previous work established a hardness kernel approximation for global hardness in polyatomic molecules.
- Evaluating molecular hardness and reactivity descriptors is crucial in computational chemistry.
Purpose of the Study:
- To extend previous work by improving models for hardness kernel and Fukui function evaluation.
- To analyze the concept of local hardness and introduce condensed atomic hardness.
- To examine the utility of condensed atomic hardness as a chemical reactivity descriptor.
Main Methods:
- Improved hardness kernel approximation.
- Detailed analysis of local hardness.
- Introduction and examination of condensed atomic hardness.
Main Results:
- Enhanced models for hardness kernel and Fukui function.
- First-time reporting of local hardness profiles with kinetic and exchange-correlation contributions for polyatomic molecules.
- Introduction of condensed atomic hardness as a novel descriptor.
Conclusions:
- The improved models provide a more accurate evaluation of molecular hardness and Fukui functions.
- Local and condensed atomic hardness offer valuable insights into chemical reactivity.
- Condensed atomic hardness shows promise as a useful descriptor for predicting chemical behavior.
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