Torrent-Sucarrat Miquel, Salvador Pedro, Solà Miquel, Geerlings Paul
Eenheid Algemene Chemie, Faculteit Wetenschappen, Vrije Universiteit Brussel, Pleinlaan 2, Brussels, Belgium.
J Comput Chem. 2008 May;29(7):1064-72. doi: 10.1002/jcc.20866.
In a very recent article (Torrent-Sucarrat et al., J Comput Chem 2007, 28, 574), we have shown how to evaluate the global hardness for polyatomic molecules using a hardness kernel approximation. We present here an extension of this previous work by improving the model used to evaluate the hardness kernel and the Fukui function. In addition, the concept of the local hardness is analyzed in detail, and for the first time, profiles of local hardness with kinetic and exchange-correlation contributions for polyatomic molecules are reported. Finally, the concept of condensed atomic hardness is introduced and its usefulness as chemical reactivity descriptor is examined.
在最近的一篇文章（Torrent-Sucarrat等人，《计算化学杂志》2007年，第28卷，第574页）中，我们展示了如何使用硬度核近似来评估多原子分子的全局硬度。在此，我们通过改进用于评估硬度核和福井函数的模型，对之前的这项工作进行了扩展。此外，还详细分析了局部硬度的概念，并首次报道了多原子分子的具有动力学和交换关联贡献的局部硬度分布图。最后，引入了凝聚原子硬度的概念，并考察了其作为化学反应性描述符的实用性。
