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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Comment on 'Decoding real space bonding descriptors in valence bond language' by A. Martin Pendas and E. Francisco, Phys. Chem. Chem. Phys., 2018, 20, 12368
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Comment on 'Decoding real space bonding descriptors in valence bond language' by A. Martin Pendas and E. Francisco, Phys. Chem. Chem. Phys., 2018, 20, 12368

机译：A. Martin Pendas和E. Francisco，Phys的“以价债券语言解码真实空间键合描述符解码真实空间粘接描述符”评论。 化学。 化学。 物理。，2018，<粗体> 20 ，12368

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The authors of the above entitled paper suggest that molecular orbital (MO) and valence bond (VB) theories may generate conflicting insights into bonding. Therefore, they derive a real-space (RS) quantum chemical topology (QCT) approach (QCT-RS), and use it to extract insight into the H-2 and LiH bonds, and contrast this insight with the one generated by VB calculations. The authors' conclusions strongly contradict the usual bonding paradigms that arise from classical VB theory. Our Comment critically examines these claims and shows that MO and VB theories do not differ in their interpretations of bonding when both are applied on equal footing. It is furthermore shown that the conclusions based on this QCT-RS approach originate from a redefinition of VB structures in a manner that departs from the commonly accepted ones. This disparity of definitions of VB structures creates confusion. Thus, (a) the claim that in QCT-RS all covalency emanates from the covalent-ionic resonance, is generally incorrect in classical VB theory; and (b) contrary to the description of LiH as fully ionic in the above entitled paper, classical VB theory shows that this bond is well described as a superposition of a major covalent structure (albeit polarized) and a less important ionic one. The s-p hybridization of Li in the covalent structure is the major contributor to the dipole moment of LiH.
机译：上述题为纸的作者表明分子轨道（MO）和价键（VB）理论可能会产生冲突的粘接性。因此，它们得出了真实空间（RS）量子化学拓扑（QCT）方法（QCT-RS），并使用它来提取进入H-2和LIH键的洞察力，并将这种洞察力对比由VB计算产生的洞察力。作者的结论强烈违背了经典VB理论出现的通常绑定范式。我们的评论批判性地审查了这些索赔，并表明，当两者都适用于平等基础时，MO和VB理论在其对键合时的解释方面没有差异。此外表明，基于该QCT-RS方法的结论源自VB结构的重新定义，以偏离普通接受的方式。 VB结构的定义的这种差异会产生混淆。因此，（a）权利要求称为QCT-RS的所有共价来自共价离子共振的散发，通常在古典VB理论中不正确; （b）与LIH的描述相反，在上述题为纸中，典型的VB理论表明该键合出良好地描述为主要共价结构（尽管偏振）和不太重要的离子物质的叠加。在共价结构中李的S-P杂交是LiH的偶极力矩的主要因素。

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