Ariyarathna Isuru R, Khan Shahriar N, Pawłowski Filip, Ortiz Joseph Vincent, Miliordos Evangelos
Department of Chemistry and Biochemistry, Auburn University , Auburn, Alabama 36849-5312, United States.
J Phys Chem Lett. 2018 Jan 4;9(1):84-88. doi: 10.1021/acs.jpclett.7b03000. Epub 2017 Dec 19.
Tetra-amino beryllium complexes and ions, Be(NH), have a tetrahedral Be(NH) core with one, two, or three outer electrons orbiting its periphery. Our calculations reveal a new class of molecular entities, solvated electron precursors, with Aufbau rules (1s, 1p, 1d, 2s, 1f, 2p, 2d) that differ from their familiar hydrogenic counterparts and resemble those of jellium or nuclear-shell models. The core's radial electrostatic potential suffices to reproduce the chief features of the ab initio results. Wave function and electron-propagator methods combined with diffuse basis sets are employed to calculate accurate geometries, ionization energies, electron affinities, and excitation energies.
四氨基铍配合物和离子Be(NH)₄具有一个四面体Be(NH)₄核心，其外围有一个、两个或三个外层电子围绕。我们的计算揭示了一类新的分子实体，即溶剂化电子前体，其遵循构造原理（1s、1p、1d、2s、1f、2p、2d），这与我们熟悉的类氢对应物不同，类似于电子气或核壳模型的构造原理。核心的径向静电势足以重现从头算结果的主要特征。结合弥散基组使用波函数和电子传播子方法来计算精确的几何结构、电离能、电子亲和能和激发能。
