Results of approbation of a new quantum mechanical approach of lone pairs (LPs) visualization, its optimization and testing on a range of model molecules are presented. The main idea of proposed methodology is using 3He atom as a probe for investigating electronic shells of species with LPs. As model objects, we consider “classical” examples of hydrogen cyanide, methanimine, ammonia, phosphine, formaldehyde, water, and hydrogen sulfide. It is shown that LPs can be visualized by means of 3D maps of Laplacian of 3He chemical shift ∇2δHe. NMR calculations could be performed using level of theory as low as B3LYP/6‐31G, allowing for the reduction of computational time without significant loss of quality. Advantages of our approach are discussed in comparison with usual methods of lone pairs visualization (electron localization function, molecular electrostatic potential).

中文翻译：

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拉普拉斯算子对 3 He NMR 化学位移的孤对映射

介绍了一种新的孤对 (LP) 可视化量子力学方法的认可结果，该方法对一系列模型分子进行了优化和测试。所提出方法的主要思想是使用 3He 原子作为探针来研究具有 LP 的物种的电子壳。作为模型对象，我们考虑氰化氢、甲胺、氨、膦、甲醛、水和硫化氢的“经典”示例。结果表明，LPs 可以通过 3He 化学位移 ∇2δHe 的拉普拉斯算子的 3D 地图进行可视化。可以使用低至 B3LYP/6-31G 的理论水平进行 NMR 计算，从而减少计算时间而不会显着降低质量。与通常的孤对可视化方法（电子定位函数，