Pausch Ansgar, Gebele Melanie, Klopper Wim
Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 2, 76131 Karlsruhe, Germany.
J Chem Phys. 2021 Nov 28;155(20):201101. doi: 10.1063/5.0069859.
As quantum-chemical calculations of molecules in static external magnetic fields are becoming increasingly popular, the description of molecular symmetry under such conditions is also becoming more and more relevant. Using group theory, a general scheme of identifying the molecular point group in an external magnetic field is constructed. For both point groups that are non-existent in the absence of a field (C and C ) and their double groups, the character tables are presented. General properties of all possible point groups are discussed, and it is mathematically proven that they are all Abelian.
随着对处于静态外磁场中分子的量子化学计算越来越普遍，在这种条件下对分子对称性的描述也变得越来越重要。利用群论，构建了一种在外部磁场中识别分子点群的通用方案。对于在无场情况下不存在的点群（(C)和(C)）及其双群，给出了特征标表。讨论了所有可能点群的一般性质，并通过数学证明它们都是阿贝尔群。
