Understanding and interpreting molecular electron density distributions
Understanding and interpreting molecular electron density distributions
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DOI：
10.1021/ed079p1141
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发表时间：
2002-09-01
影响因子：
3
通讯作者：
Gillespie, RJ
中科院分区：
文献类型：
--
作者：
Matta, CF;Gillespie, RJ
本文给出了一个简单的图像介绍，解释电子密度，以获得有关成键的信息。分子的电子密度可以用从头算或密度泛函理论方法很容易地计算出来，也可以用x射线晶体学实验得到。与分子的轨道模型不同，电子密度是物理上可观察到的。因此，通过解释电子密度来获得有关成键的信息是有好处的，而这些信息并没有得到应有的广泛认可。本文简单介绍了分子中原子的量子理论及其对电子密度的分析。我们展示了它如何为分子中的原子提供了一个清晰、严格和明确的定义，这个定义可以用作计算原子电荷和它的任何其他性质的基础。我们还表明，熟悉的概念，如离子和共价特征不能严格定义或测量，但它们可以被基于可以严格定义和测量的电子密度分析的性质所取代。
This paper gives a simple pictorial introduction to the interpretation of electron densities to obtain information about bonding. The electron density of a molecule can be readily calculated using ab initio or density functional theory methods and it can also be obtained experimentally by X-ray crystallography. Unlike an orbital model of a molecule, the electron density is a physical observable. There are therefore advantages in interpreting the electron density to obtain information about bonding that are not as widely appreciated as they deserve to be. We give a simple introduction to the quantum theory of atoms in molecules (AIM) and its analysis of the electron density. We show how it provides a clear, rigorous, and unambiguous definition of an atom in a molecule that can be used as the basis for calculating the charge of the atom and indeed any of its other properties. We also show that familiar concepts such as ionic and covalent character cannot be rigorously defined or measured, but they can be replaced by properties based on the analysis of the electron density that can be rigorously defined and measured.