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Revealing the exotic structure of molecules in strong magnetic fields

Pemberton, Miles J.; Irons, Tom J.P.; Helgaker, Trygve; Teale, Andrew Michael


Miles J. Pemberton

Trygve Helgaker

Professor of Computational and Theoretical Chemistry


A novel implementation for the calculation of molecular gradients under strong magnetic fields is employed at the current-density functional theory level to optimize the geometries of molecular structures, which change significantly under these conditions. An analog of the ab initio random structure search is utilized to determine the ground-state equilibrium geometries for Hen and CHn systems at high magnetic field strengths, revealing the most stable structures to be those in high-spin states with a planar geometry aligned perpendicular to the field. The electron and current densities for these systems have also been investigated to develop an explanation of chemical bonding in the strong field regime, providing an insight into the exotic chemistry present in these extreme environments.


Irons, T. J., Pemberton, M. J., Irons, T., Helgaker, T., & Teale, A. M. (2022). Revealing the exotic structure of molecules in strong magnetic fields. Journal of Chemical Physics, 156(20), Article 204113.

Journal Article Type Article
Acceptance Date Apr 25, 2022
Online Publication Date Apr 25, 2022
Publication Date May 28, 2022
Deposit Date May 23, 2022
Publicly Available Date May 23, 2022
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 156
Issue 20
Article Number 204113
Keywords Physical and Theoretical Chemistry; General Physics and Astronomy
Public URL
Publisher URL
Additional Information This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Miles J Pemberton , Tom Irons , Trygve Helgaker , and Andrew Michael Teale "Revealing The Exotic Structure Of Molecules In Strong Magnetic Fields", J. Chem. Phys. (in press) (2022)and may be found at


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