Borgoo A, Torrent-Sucarrat M, De Proft F, Geerlings P
Department of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB, Free University of Brussels), Pleinlaan 2, 1050 Brussels, Belgium.
J Chem Phys. 2007 Jun 21;126(23):234104. doi: 10.1063/1.2741536.
A hardness based similarity index for studying the quantum similarity for atoms is analyzed. The investigation of hardness and Fukui functions of atoms leads to the construction of a quantum similarity measure, which can be interpreted as a quantified comparison of chemical reactivity of atoms. Evaluation of the new measure reveals periodic tendencies throughout Mendeleev's table. Moreover on the diagonal the global hardness was recovered. Considering a corresponding quantum similarity index reveals that renormalization of the measure can mask periodic patterns. The hardness was calculated for atoms with nuclear charge 3<or=Z<or=103, using the best single configuration electron density functions available. Different hardness kernels were used and the importance of the different contributions to the kernel was investigated. The atomic self-similarities constructed in this way show a fair correlation with experimental atomic polarizability.
分析了一种用于研究原子量子相似性的基于硬度的相似性指数。对原子硬度和福井函数的研究导致了一种量子相似性度量的构建，该度量可被解释为原子化学反应性的定量比较。对新度量的评估揭示了整个门捷列夫周期表中的周期性趋势。此外，在对角线上恢复了全局硬度。考虑相应的量子相似性指数表明，该度量的重整化可能会掩盖周期性模式。使用可用的最佳单组态电子密度函数计算了核电荷为3≤Z≤103的原子的硬度。使用了不同的硬度核，并研究了不同贡献对核的重要性。以这种方式构建的原子自相似性与实验原子极化率显示出良好的相关性。
