Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 22nd May 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 7, 2015
Previous Article Next Article

Insights on spin polarization through the spin density source function

Author affiliations

Abstract

Understanding how spin information is transmitted from paramagnetic to non-magnetic centers is crucial in advanced materials research and calls for novel interpretive tools. Herein, we show that the spin density at a point may be seen as determined by a local source function for such density, operating at all other points of space. Integration of the local source over Bader's quantum atoms measures their contribution in determining the spin polarization at any system's location. Each contribution may be then conveniently decomposed in a magnetic term due to the magnetic natural orbital(s) density and in a reaction or relaxation term due to the remaining orbitals density. A simple test case, 3B1 water, is chosen to exemplify whether an atom or group of atoms concur or oppose the paramagnetic center in determining a given local spin polarization. Discriminating magnetic from reaction or relaxation contributions to such behaviour strongly enhances chemical insight, though care needs to be paid to the large sensitivity of the latter contributions to the level of the computational approach and to the difficulty of singling out the magnetic orbitals in the case of highly correlated systems. Comparison of source function atomic contributions to the spin density with those reconstructing the electron density at a system's position, enlightens how the mechanisms which determine the two densities may in general differ and how diverse may be the role played by each system's atom in determining each of the two densities. These mechanisms reflect the quite diverse portraits of the electron density and electron spin density Laplacians, hence the different local concentration/dilution of the total and (α–β) electron densities throughout the system. Being defined in terms of an observable, the source function for the spin density is also potentially amenable to experimental determination, as customarily performed for its electron density analogue.

Graphical abstract: Insights on spin polarization through the spin density source function

Back to tab navigation

Supplementary files

Publication details

The article was received on 23 Dec 2014, accepted on 13 Apr 2015 and first published on 14 Apr 2015


Article type: Edge Article
DOI: 10.1039/C4SC03988B
Author version
available:
Download author version (PDF)
Chem. Sci., 2015,6, 3845-3852
  • Open access: Creative Commons BY license
  •   Request permissions

    Insights on spin polarization through the spin density source function

    C. Gatti, A. M. Orlando and L. Lo Presti, Chem. Sci., 2015, 6, 3845
    DOI: 10.1039/C4SC03988B

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements