Jump to main content
Jump to site search

Issue 14, 2006
Previous Article Next Article

A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics

Author affiliations

Abstract

The magnetic interactions in organic diradicals, dinuclear inorganic complexes and ionic solids are presented from a unified point of view. Effective Hamiltonian theory is revised to show that, for a given system, it permits the definition of a general, unbiased, spin model Hamiltonian. Mapping procedures are described which in most cases permit one to extract the relevant magnetic coupling constants from ab initio calculations of the energies of the pertinent electronic states. Density functional theory calculations within the broken symmetry approach are critically revised showing the contradictions of this procedure when applied to molecules and solids without the guidelines of the appropriate mapping. These concepts are illustrated by describing the application of state-of-the-art methods of electronic structure calculations to a series of representative molecular and solid state systems.

Graphical abstract: A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics

Back to tab navigation

Publication details

The article was received on 07 Nov 2005, accepted on 20 Jan 2006 and first published on 13 Feb 2006


Article type: Invited Article
DOI: 10.1039/B515732C
Citation: Phys. Chem. Chem. Phys., 2006,8, 1645-1659
  •   Request permissions

    A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics

    I. D. P. R. Moreira and F. Illas, Phys. Chem. Chem. Phys., 2006, 8, 1645
    DOI: 10.1039/B515732C

Search articles by author

Spotlight

Advertisements