Komorowski Ludwik, Lipiński Józef, Szarek Paweł
Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, 50-370 Wrocław, Poland.
J Chem Phys. 2009 Sep 28;131(12):124120. doi: 10.1063/1.3239503.
New Fukui functions have been derived within the conceptual density functional theory by the analysis of the polarization effect of a system in static electric field. Resulting Fukui functions accurately reproduce the global softness and electronic dipolar polarizability; they meet the condition integral[f(r)/r]dr = -(partial differential mu/partial differential Z)(N) and lead to very reasonable values of the global hardness for atoms for the group of 29 main group elements. Computational clarity makes the new Fukui functions a promising tool in studies of molecular reactivity.
通过对处于静电场中的体系的极化效应进行分析，在概念密度泛函理论框架内推导出了新的福井函数。所得福井函数能精确再现全局软度和电子偶极极化率；它们满足条件∫[f(r)/r]dr = -(∂μ/∂Z)(N)，并为29种主族元素原子的全局硬度给出了非常合理的值。计算的明晰性使得新的福井函数成为分子反应性研究中一种很有前景的工具。
