相对论量子化学
自旋轨道相互作用
量子化学
耦合簇
化学
标量(数学)
物理
原子轨道
分子轨道
理论物理学
电子结构
量子力学
计算化学
电子
分子
数学
几何学
超分子化学
作者
Alvaro Muñoz‐Castro,Ramiro Arratia‐Pérez
出处
期刊:Chemical physics reviews
[American Institute of Physics]
日期:2023-06-01
卷期号:4 (2)
摘要
Relativistic effects are usually taken into account in heavy-element-containing species, bringing to the scientific community stimulating cases of study. Scalar and spin–orbit effects are required to properly evaluate both the geometrical and electronic structures of such species, where, generally, scalar corrections are included. In order to take into account the spin–orbit term resulting from the interaction between the spatial and spin coordinates, double-valued point groups of symmetry are required, leading to total angular momenta (j) functions and atomic or molecular spinors, instead of pure orbital-angular momenta (l) and atomic or molecular orbitals. Here, we reviewed the role of spin–orbit coupling in bare and ligand-protected metallic clusters, from early to current works, leading to a more comprehensive relativistic quantum chemistry framework. As a result, the electronic structure is modified, leading to a variation in the calculated molecular properties, which usually improves the agreement between theory and experiment, allowing furthering rationalize of experimental results unexpected from a classical inorganic chemistry point of view. This review summarizes part of the modern application of spin–orbit coupling in heavy-elements cluster chemistry, where further treatment on an equal footing basis along with the periodic table is encouraged in order to incorporate such term in the general use vocabulary of both experimental and theoretical chemist and material scientist.
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