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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Bond order analysis based on the laplacian of electron density in fuzzy overlap space
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Bond order analysis based on the laplacian of electron density in fuzzy overlap space

机译：模糊重叠空间中基于电子密度拉普拉斯算术的键序分析

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摘要

Bond order is an important concept for understanding the nature of a chemical bond. In this work, we propose a novel definition of bond order, called the Laplacian bond order (LBO), which is defined as a scaled integral of negative parts of the Laplacian of electron density in fuzzy overlap space. Many remarkable features of LBO are exemplified by numerous structurally diverse molecules. It is shown that LBO has a direct correlation with the bond polarity, the bond dissociation energy, and the bond vibrational frequency. The dissociation behavior of LBO of the N-N bond in N_2 has been studied. Effects of the basis sets, theoretic methods, and geometrical conformations on LBO have also been investigated. Through comparisons, we discussed in details similarities and discrepancies among LBO, Mayer bond order, natural localized molecular orbital bond order, fuzzy overlap population, and electron density at bond critical points.
机译：键序是理解化学键性质的重要概念。在这项工作中，我们提出了一种新的键序定义，称为拉普拉斯键序（LBO），它定义为模糊重叠空间中电子密度的拉普拉斯负值部分的按比例积分。 LBO的许多显着特征以众多结构多样的分子为例。结果表明，LBO与键的极性，键的解离能和键的振动频率有直接关系。研究了N_2中N-N键的LBO的解离行为。还研究了基础集，理论方法和几何构型对LBO的影响。通过比较，我们详细讨论了LBO，Mayer键序，自然局部分子轨道键序，模糊重叠种群以及键临界点的电子密度之间的相似性和差异。

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