Chamorro E, Fuentealba P, Savin A
Departamento de Quimica, Facultad de Ecología y Recursos Naturales, Universidad Nacional Andres Bello, Av. Republica 217, Santiago 1, Santiago, Chile.
J Comput Chem. 2003 Mar;24(4):496-504. doi: 10.1002/jcc.10242.
The probabilities of finding a certain number of electrons enclosed in a given volume is calculated and discussed for a series of molecules. Two different methodologies to do the partition of the molecular space in separate volumes are investigated: the Atoms in the Molecules, AIM, topologic analysis of the density, and the topologic analysis of the Electron Localization Function (ELF). The formulas to calculate the probability distribution are reviewed and the way to implement them shortly explained. For a series of molecules, we present how the probability distribution complement the chemical information about the localization of the electrons in certain regions of the space. The calculations show that the probability of finding Z electrons in the AIM atomic basin associated to an atom of atomic number Z is, in general, low, even when the average number of electrons is close to Z. The probability distribution on the ELF basins associated to bonds yields new insight about the nature of the respective bond.
对于一系列分子，计算并讨论了在给定体积内发现一定数量电子的概率。研究了两种将分子空间划分为不同体积的不同方法：分子中的原子（AIM）、密度的拓扑分析以及电子定位函数（ELF）的拓扑分析。回顾了计算概率分布的公式，并简要解释了实现这些公式的方法。对于一系列分子，我们展示了概率分布如何补充有关电子在空间某些区域定位的化学信息。计算表明，即使平均电子数接近原子序数Z，在与原子序数为Z的原子相关的AIM原子盆地中找到Z个电子的概率通常也很低。与键相关的ELF盆地的概率分布对相应键的性质提供了新的见解。
