Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory

Irons, Tom J. P.; Spence, Lucy; David, Gr�goire; Speake, Benjamin T.; Helgaker, Trygve; Teale, Andrew M.

Abstract

A suite of tools for the analysis of magnetically induced currents is introduced. These are applicable to both the weak-field regime, well described by linear response perturbation theory, and to the strong-field regime, which is inaccessible to such methods. A disc-based quadrature scheme is proposed for the analysis of magnetically induced current susceptibilities, providing quadratures that are consistently defined between different molecular systems and applicable to both planar 2D and general 3D molecular systems in a black-box manner. The applicability of the approach is demonstrated for a range of planar ring systems, the ground and excited states of the benzene molecule, and the ring, bowl, and cage isomers of the C20 molecule in the presence of a weak magnetic field. In the presence of a strong magnetic field, the para- to diamagnetic transition of the BH molecule is studied, demonstrating that magnetically induced currents present a visual interpretation of this phenomenon, providing insight beyond that accessible using linear response methods.

Citation

Irons, T. J. P., Spence, L., David, G., Speake, B. T., Helgaker, T., & Teale, A. M. (2020). Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory. Journal of Physical Chemistry A, 124(7), 1321-1333. https://doi.org/10.1021/acs.jpca.9b10833

• Journal Article Type: Article
• Acceptance Date: Jan 27, 2020
• Online Publication Date: Jan 27, 2020
• Publication Date: Feb 20, 2020
• Deposit Date: Apr 13, 2020
• Publicly Available Date: Jan 28, 2021
• Journal: The Journal of Physical Chemistry A
• Print ISSN: 1089-5639
• Electronic ISSN: 1520-5215
• Publisher: American Chemical Society
• Peer Reviewed: Peer Reviewed
• Volume: 124
• Issue: 7
• Pages: 1321-1333
• DOI: https://doi.org/10.1021/acs.jpca.9b10833
• Keywords: Physical and Theoretical Chemistry
• Public URL: https://nottingham-repository.worktribe.com/output/3956433
• Publisher URL: https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b10833
• Additional Information: This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry A, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b10833.