Torrent-Sucarrat Miquel, Geerlings Paul
Eenheid Algemene Chemie, Faculteit Wetenschappen, Vrije Universiteit Brussel (VUB), Pleinlaan 2, B-1050 Brussels, Belgium.
J Chem Phys. 2006 Dec 28;125(24):244101. doi: 10.1063/1.2406072.
The weight of the energetic components (electronic kinetic, electron-nucleus and electron-electron Coulombic, and correlation energies) of the ionization potential, electron affinity, chemical potential, and global hardness is evaluated and contrasted with the energetic components of the hardness kernel and the experimental values of these properties for 40 systems. The contrast of the hardness terms obtained from finite difference and hardness kernel gives some insight on the possible implications to differentiate the electronic energy with respect to the number electrons or the electron density.
评估了电离势、电子亲和能、化学势和全局硬度的能量成分（电子动能、电子 - 原子核和电子 - 电子库仑能以及相关能）的权重，并将其与硬度核的能量成分以及40个体系的这些性质的实验值进行对比。通过有限差分和硬度核得到的硬度项的对比，对于区分电子能量相对于电子数或电子密度的可能影响有了一些认识。
