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Molecular point groups and symmetry in external magnetic fields
Ansgar Pausch1, Melanie Gebele1, Wim Klopper1
1Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 2, 76131 Karlsruhe, Germany.
The Journal of Chemical Physics
|December 2, 2021
Summary
This study introduces a group theory method to identify molecular point groups in magnetic fields. It presents character tables for new groups and proves all resulting groups are Abelian, aiding quantum chemistry calculations.
Area of Science:
- Quantum Chemistry
- Molecular Symmetry
- Group Theory
Background:
- Quantum-chemical calculations in external magnetic fields are increasingly common.
- Describing molecular symmetry under these conditions is crucial for theoretical studies.
Purpose of the Study:
- To develop a general scheme for identifying molecular point groups in static external magnetic fields.
- To present character tables for point groups not present without a field and their double groups.
Main Methods:
- Application of group theory principles.
- Construction of a general scheme for symmetry identification.
- Derivation of character tables for specific point groups.
Main Results:
- A method for determining molecular point groups in magnetic fields is established.
- Character tables for C∞, C∞h, and their double groups are provided.
- All possible point groups under these conditions are proven to be Abelian.
Conclusions:
- The developed scheme simplifies symmetry analysis for molecules in magnetic fields.
- The findings are essential for accurate quantum-chemical calculations.
- The Abelian nature of these groups offers further theoretical insights.
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