Szarek Paweł, Grochala Wojciech
Center for New Technologies, University of Warsaw , Żwirki i Wigury 93, 02089 Warsaw, Poland.
J Phys Chem A. 2014 Nov 6;118(44):10281-7. doi: 10.1021/jp507423p. Epub 2014 Oct 23.
The simple relationship between size of an atom, the Pearson hardness, and electronic polarizability is described. The estimated atomic radius correlates well with experimental as well as theoretical covalent radii reported in the literature. Furthermore, the direct connection of atomic radius to HOMO electron density and important notions of conceptual DFT (such as frontier molecular orbitals and Fukui function) has been shown and interpreted. The radial maximum of HOMO density distribution at (αη)(1/2) minimizes the system energy. Eventually, the knowledge of the Fukui function of an atom is sufficient to estimate its electronic polarizability, chemical potential, and hardness.
描述了原子大小、皮尔逊硬度和电子极化率之间的简单关系。估计的原子半径与文献中报道的实验及理论共价半径相关性良好。此外，还展示并解释了原子半径与最高占据分子轨道（HOMO）电子密度以及概念性密度泛函理论（DFT）的重要概念（如前线分子轨道和福井函数）之间的直接联系。HOMO密度分布在(αη)(1/2)处的径向最大值使系统能量最小化。最终，了解一个原子的福井函数足以估计其电子极化率、化学势和硬度。
