Using catastrophe theory and the concept of a mutation path, an algorithm is developed that leads to the direct correlation of the normal vibrational modes of two structurally related molecules. The mutation path is defined by weighted incremental changes in mass and geometry of the molecules in question, which are successively applied to mutate a molecule into a structurally related molecule and thus continuously converting their normal vibrational spectra from one into the other. Correlation diagrams are generated that accurately relate the normal vibrational modes to each other by utilizing mode‐mode overlap criteria and resolving allowed and avoided crossings of vibrational eigenstates. The limitations of normal mode correlation, however, foster the correlation of local vibrational modes, which offer a novel vibrational measure of similarity. It will be shown how this will open new avenues for chemical studies. © 2017 Wiley Periodicals, Inc.

中文翻译：

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关联结构相关分子的振动光谱：相似性的光谱测量

使用突变理论和突变路径的概念，开发了一种算法，该算法导致两个结构相关分子的正常振动模式直接相关。突变路径由所讨论分子的质量和几何形状的加权增量变化定义，这些变化被连续应用于将一个分子突变为结构相关的分子，从而不断将它们的正常振动光谱从一种转换为另一种。通过利用模式-模式重叠标准并解决允许和避免的振动本征态交叉，生成相关图，使正常振动模式彼此准确相关。然而，正常模式相关性的局限性促进了局部振动模式的相关性，这提供了一种新颖的振动相似性度量。它将展示这将如何为化学研究开辟新的途径。© 2017 威利期刊公司。