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

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

Authors

Lucy Spence

Benjamin T. Speake

Trygve Helgaker



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.

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