Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie (UMR 7575), Centre National de la Recherche Scientifique, Chimie ParisTech, 11 rue P. et M. Curie, F-75231 Paris, Cedex 05, France.
J Chem Phys. 2010 Jun 7;132(21):211101. doi: 10.1063/1.3426312.
A first (local) bridge between Kohn-Sham density functional theory and the quantum theory of atoms in molecules of Bader is built by means of a second order reduced density gradient expansion of the exchange-correlation energy density at a given bond critical point. This approach leads to the definition of new "mixed" descriptors that are particularly useful for the classification of the chemical interactions for which the traditional atoms in molecules characterization reveals insufficient, as for instance the distinction between hydrogen and agostic bonds.
通过在给定键临界点处对交换相关能量密度进行二阶约化密度梯度展开，构建了 Kohn-Sham 密度泛函理论和 Bader 原子分子量子理论之间的第一个（局部）桥梁。这种方法导致了新的“混合”描述符的定义，这些描述符对于化学相互作用的分类特别有用，对于传统的原子分子特征揭示不足的相互作用，例如氢和螯合键的区分。
