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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Can a dipole-bound electron form a pseudo-atom? An atoms-in-molecules study of the hydrated electron
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Can a dipole-bound electron form a pseudo-atom? An atoms-in-molecules study of the hydrated electron

机译：偶极子结合的电子可以形成伪原子吗？水合电子的分子内原子研究

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Non-nuclear local maxima, or attractors, of electron density are a rare but very interesting feature of the electron density distribution in molecules and solids. Recently, non-nuclear attractors (NNAs) and the corresponding pseudoatoms of electron density have been identified with the quantum theory of atoms in molecules for some anionic clusters formed by several polar solvent molecules and an excess electron bound in either a solvated-electron or dipole-bound fashion. This contribution reports a detailed study of the topology of the electron density for a series of dipole-bound water cluster anions, as calculated with Hartree-Fock, M?ller-Plesset perturbation theory, and coupled-cluster methods together with basis sets augmented with extra diffuse basis functions to accommodate the excess electron. For dipole-bound clusters, electron densities obtained with insufficient inclusion of electron correlation effects and tight basis sets feature a well-pronounced pseudoatom due to the excess electron, which ultimately disappears when a higher level of electronic structure theory and a more diffuse basis set are used. On the other hand, for solvated-electron clusters, where the excess electron is surrounded by solvent molecules, the existence of NNAs does not seem to be an artifact of the method employed, but rather a genuine feature of the electron density distribution. Pseudoatoms of electron density thus appear to be an exclusive feature of confined environments and are unlikely to be found on the tip of a cluster dipole or on solid surfaces.
机译：电子密度的非核局部最大值或吸引子是分子和固体中电子密度分布的一种罕见但非常有趣的特征。最近，通过分子的原子量子理论，已经确定了由几个极性溶剂分子和结合在溶剂化电子或偶极子中的过量电子形成的某些阴离子簇的分子中原子的原子量子论，即无核吸引子（NNA）和相应的电子密度假原子。界时尚。该贡献报告了对一系列偶极子束缚水簇阴离子的电子密度拓扑的详细研究，这是通过Hartree-Fock，M？ller-Plesset微扰理论，耦合簇方法以及以额外的扩散基函数可容纳多余的电子。对于偶极子束团，由于电子过量而没有足够的电子相关效应和紧密的基集而获得的电子密度具有明显的假原子，这是因为电子过量，当更高水平的电子结构理论和更弥散的基集出现时，伪原子最终消失。用过的。另一方面，对于溶剂化电子簇，其中多余的电子被溶剂分子包围，NNA的存在似乎不是所采用方法的伪像，而是电子密度分布的真正特征。因此，电子密度的伪原子似乎是受限环境的专有特征，不太可能在簇偶极子的尖端或固体表面上发现。

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