Electron orbitals are ubiquitous in chemistry for the description of bonding and molecular properties. This article outlines a theoretical framework for the generation and application of orbitals for the analysis of the electronic structure, chemical bonding, and magnetic properties of metal complexes from relativistic quantum chemical wavefunction calculations. Examples from the author’s research of f-element complexes are used to illustrate these concepts, with emphasis on open-shell systems.

中文翻译：

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用于分析重金属配合物的键合和磁性的轨道

电子轨道在化学中无处不在，以描述键合和分子特性。本文概述了用于从相对论量子化学波函数计算分析金属配合物的电子结构，化学键和磁性的轨道生成和应用的理论框架。作者对f元素络合物的研究中的例子用来说明这些概念，重点是开壳系统。