相对论计算中非共价相互作用的拓扑数据分析观点
A Topological Data Analysis Perspective on Non-Covalent Interactions in Relativistic Calculations
摘要：
拓扑数据分析（TDA）是一种强大的数学理论，在理论化学中基本上未被探索。在这项工作中，我们展示了如何TDA提供了新的见解的拓扑特征的电子密度和约化密度梯度，通过调查的Au 4-S-C6 H4-S '-Au' 4分子的成键的相对论的影响。然而，最近用分子中原子的量子理论[Anderson等人，欧洲化学J. 25，2538，2019]的结论是，从电子密度中新的拓扑特征的出现，相对论效应产生了金和氢原子之间的非共价相互作用，我们从它们的低持久性值（随着基组大小的增加而降低）表明这些特征并不显著。约化密度梯度的进一步分析证实在Au 4-S-C6 H 4-S ′-Au ′ 4中没有相对论诱导的非共价相互作用。我们认为，TDA应集成到电子结构分析方法，并被视为新的拓扑为基础的方法的发展的基础。
英文摘要：
Topological Data Analysis (TDA) is a powerful mathematical theory, largely unexplored in theoretical chemistry. In this work we demonstrate how TDA provides new insights into topological features of electron densities and reduced density gradients, by investigating the effects of relativity on the bonding of the Au4-S-C6H4-S'-Au'4 molecule. Whereas recent analyses of this species carried out with the Quantum Theory of Atoms-In-Molecules [Anderson et al., Chem. Eur. J. 25, 2538, 2019] concluded, from the emergence of new topological features in the electron density, that relativistic effects yielded non-covalent interactions between gold and hydrogen atoms, we show from their low persistence values (which decrease with increased basis set size) these features are not significant. Further analysis of the reduced density gradient confirms no relativity-induced non-covalent interactions in Au4-S-C6H4-S'-Au'4. We argue TDA should be integrated into electronic structure analysis methods, and be considered as a basis for the development of new topology-based approaches.
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