Electron localisation function in current-density-functional theory. (17th April 2016)

• Record Type: Journal Article
• Authors: Furness, James W.; Ekström, Ulf; Helgaker, Trygve; Teale, Andrew M.
• Is Part Of: Molecular physics. Volume 114:Number 7/8(2016)
• Page Start: 1415
• Page End: 1422
• Publication Date: 2016-04-17
• Subjects: Chemical bonding -- electron localisation function -- density-functional theory -- current-density-functional theory -- molecular magnetic properties; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2015.1133859
• Languages: English
• ISSNs: 0026-8976

Abstract

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 B 0 = 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. GRAPHICAL ABSTRACT: