Delocalization of electrons in molecules
Delocalization of electrons in molecules
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DOI：
10.1021/jp0034426
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发表时间：
2001-04-05
影响因子：
2.9
通讯作者：
Geuenich, D
中科院分区：
文献类型：
--
作者：
Herges, R;Geuenich, D
我们报道了一种研究和量化分子离域的一般方法。该方法基于电流感应密度(ACID)的各向异性。与经常用来研究离域的电流密度相比，ACID方法有几个优点：它是一个相对于磁场和分子的相对取向不变的标量场，它不是整体电子密度的简单函数，它具有与波函数相同的对称性，并且它可以绘制为等值面。几个精选的例子证明了该方法的预测能力和普遍适用性。
We report a general method for the investigation and quantification of delocalization in molecules. The method is based on the anisotropy of the current-induced density (ACID). Compared to the current density, which has been frequently used to investigate delocalization, the ACID approach has several advantages: it is a scaler field which is invariant with respect to the relative orientation of the magnetic field and the molecule, it is not a simple function of the overall electron density, it has the same symmetry as the wave function, and it can be plotted as an isosurface, Several selected examples demonstrate the predictive power and the general applicability of this method.