来自单指数衰减探测器的原子壳层结构。

Atomic shell structure from the Single-Exponential Decay Detector.

作者信息

de Silva Piotr, Korchowiec Jacek, Wesolowski Tomasz A

机构信息

K. Gumiński Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Kraków, Poland.

Département de Chimie Physique, Université de Genève, 30, quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland.

出版信息

J Chem Phys. 2014 Apr 28;140(16):164301. doi: 10.1063/1.4871501.

DOI:10.1063/1.4871501

PMID:24784264

Abstract

The density of atomic systems is analysed via the Single-Exponential Decay Detector (SEDD). SEDD is a scalar field designed to explore mathematical, rather than physical, properties of electron density. Nevertheless, it has been shown that SEDD can serve as a descriptor of bonding patterns in molecules as well as an indicator of atomic shells [P. de Silva, J. Korchowiec, and T. A. Wesolowski, ChemPhysChem 13, 3462 (2012)]. In this work, a more detailed analysis of atomic shells is done for atoms in the Li-Xe series. Shell populations based on SEDD agree with the Aufbau principle even better than those obtained from the Electron Localization Function, which is a popular indicator of electron localization. A link between SEDD and the local wave vector is given, which provides a physical interpretation of SEDD.

摘要

通过单指数衰减探测器（SEDD）对原子系统的密度进行了分析。SEDD是一个标量场，旨在探索电子密度的数学性质而非物理性质。然而，已经表明SEDD可以作为分子中键合模式的描述符以及原子壳层的指示器[P. de Silva，J. Korchowiec和T. A. Wesolowski，《化学物理化学》13，3462（2012）]。在这项工作中，对Li-Xe系列中的原子进行了更详细的原子壳层分析。基于SEDD的壳层填充情况比从电子定域函数（一种流行的电子定域指示器）获得的结果更符合构造原理。给出了SEDD与局部波矢之间的联系，这为SEDD提供了物理解释。