Revealing the exotic structure of molecules in strong magnetic fields

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

Abstract

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.

Citation

Pemberton, M. J., Irons, T. J., Helgaker, T., & Teale, A. M. (2022). Revealing the exotic structure of molecules in strong magnetic fields. Journal of Chemical Physics, 156(20), Article 204113. https://doi.org/10.1063/5.0092520

• 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: AIP Publishing
• Peer Reviewed: Peer Reviewed
• Volume: 156
• Issue: 20
• Article Number: 204113
• DOI: https://doi.org/10.1063/5.0092520
• Keywords: Physical and Theoretical Chemistry; General Physics and Astronomy
• Public URL: https://nottingham-repository.worktribe.com/output/7839572
• Publisher URL: https://aip.scitation.org/doi/10.1063/5.0092520
• 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 https://doi.org/10.1063/5.0092520