Electron localisation function in current-density-functional theory

Furness, James W. and Ekström, Ulf and Helgaker, Trygve and Teale, Andrew M. (2016) Electron localisation function in current-density-functional theory. Molecular Physics, 114 (7-8). pp. 1415-1422. ISSN 1362-3028

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Abstract

We present a generalisation of the electron localisation function (ELF) to current-density-functional theory as a descriptor for the properties of molecules in the presence of magnetic fields. The resulting current ELF (cELF) is examined for a range of small molecular systems in field strengths up to B0 = 235 kT (one atomic unit). The cELF clearly depicts the compression of the molecular electronic structure in the directions perpendicular to the applied field and exhibits a structure similar to that of the physical current densities. A topological analysis is performed to examine the changes in chemical bonding upon application of a magnetic field.

Item Type: Article
Additional Information: This is an Accepted Manuscript of an article published in Molecular Physics on 13/01/2016, available online: http://www.tandfonline.com/10.1080/00268976.2015.1133859
Keywords: Chemical bonding, electron localisation function, density-functional theory, current-density-functional theory, molecular magnetic properties
Schools/Departments: University of Nottingham UK Campus > Faculty of Science > School of Chemistry
Identification Number: https://doi.org/10.1080/00268976.2015.1133859
Depositing User: Teale, Andrew
Date Deposited: 27 May 2016 12:33
Last Modified: 17 Sep 2016 11:16
URI: http://eprints.nottingham.ac.uk/id/eprint/33590

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