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Molecular point groups and symmetry in external magnetic fields

Pausch, A. ORCID iD icon; Gebele, M.; Klopper, W. ORCID iD icon


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$_{∞h}$) 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.

Verlagsausgabe §
DOI: 10.5445/IR/1000140895
Veröffentlicht am 24.11.2022
DOI: 10.1063/5.0069859
Zitationen: 5
Web of Science
Zitationen: 3
Zitationen: 5
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Institut für Physikalische Chemie (IPC)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2021
Sprache Englisch
Identifikator ISSN: 0021-9606, 1089-7690, 1520-9032
KITopen-ID: 1000140895
HGF-Programm 43.32.01 (POF IV, LK 01) Molecular Materials Basis for Optics & Photonics
Erschienen in Journal of Chemical Physics
Verlag American Institute of Physics (AIP)
Band 155
Heft 20
Seiten Art.-Nr.: 201101
Vorab online veröffentlicht am 23.11.2021
Nachgewiesen in Dimensions
Web of Science
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