A natural scheme for the quantitative analysis of the magnetically induced molecular current density using an oriented flux-weighted stagnation graph. I. A minimal example for LiH-Reference-Cited by-同舟云学术

A natural scheme for the quantitative analysis of the magnetically induced molecular current density using an oriented flux-weighted stagnation graph. I. A minimal example for LiH

Published:2022 Issue:38 Volume:24 Page:23089-23095
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Berger Raphael J. F.¹^ORCID,Dimitrova Maria²^ORCID

Affiliation:

1. Fachbereich für Chemie und Physik der Materialien, Paris-Lodron Universität Salzburg, Jakob-Harringerstr. 2a, A-5020 Salzburg, Österreich, Austria

2. Department of Chemistry, Faculty of Science, University of Helsinki, P.O. Box 55, A. I. Virtasen aukio 1, FI-00014, Finland

Abstract

OFW-stagnation graph of LiH with the results from a current density analysis. Assigning the weight values of the line segments forming loops yields uniquely defined vortex fluxes (ring currents): 1.4 + 3.2 = 4.6 nA T−1 (toroidal) and 3.8 nA T−1 (hydride) vortex flux.

Funder

Suomen Kulttuurirahasto

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP02262A

Reference44 articles.

1. Quantum mechanical equations of change. I

2. Ring currents

3. Current density and molecular magnetic properties

4. M.Dimitrova and D.Sundholm , in Aromaticity: Modern Computational Methods and Applications , ed. I. Fernández , Elsevier , 2021 , ch. 5

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