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

Physical Chemistry Chemical Physics : PCCP
Ibério de P R Moreira, Francesc Illas

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.

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Citations

Dec 1, 2012·Chemical Reviews·Carmen SousaFrancesc Illas
Mar 13, 2012·The Journal of Physical Chemistry. a·Nuno A G Bandeira, Boris Le Guennic
Jan 29, 2013·ACS Nano·Burkhard O JahnJonas Fransson
Apr 14, 2007·Physical Chemistry Chemical Physics : PCCP·Olaf HübnerWim Klopper
May 15, 2009·Physical Chemistry Chemical Physics : PCCP·Vincenzo BaroneGiacomo Prampolini
Feb 21, 2014·The Journal of Physical Chemistry. a·Jordan J Phillips, Juan E Peralta
Jul 16, 2008·The Journal of Chemical Physics·Francesco AquilanteHenrik Koch
May 10, 2008·The Journal of Chemical Physics·Vincenzo BaroneMichele Girlanda
Mar 12, 2009·The Journal of Chemical Physics·Vincenzo BaroneAlessandro Ferretti
Jun 21, 2012·The Journal of Chemical Physics·Md Ehesan AliDominik Marx
Dec 3, 2008·The Journal of Chemical Physics·Pablo RiveroGustavo E Scuseria
Dec 10, 2008·The Journal of Chemical Physics·Satyender Goel, Artëm E Masunov
Feb 11, 2016·Nano Letters·R GaudenziH S J van der Zant
Dec 25, 2015·Inorganic Chemistry·Vera KrewaldNicholas Cox
Nov 18, 2015·Journal of Chemical Theory and Computation·Daniel Reta MañeruFrancesc Illas
Apr 6, 2016·Journal of the American Chemical Society·Daniel Reta MañeruFrancesc Illas
Dec 22, 2012·Physical Chemistry Chemical Physics : PCCP·Nanthawat WannaritFrancesc Illas
May 3, 2016·Inorganic Chemistry·Joshua BoryczLaura Gagliardi
Oct 27, 2016·The Journal of Chemical Physics·Haoyu S YuDonald G Truhlar
Jan 14, 2017·Physical Chemistry Chemical Physics : PCCP·Elisa Albanese, Gianfranco Pacchioni
Mar 18, 2017·Physical Chemistry Chemical Physics : PCCP·Vincenzo BaroneGiacomo Prampolini
Jul 2, 2016·Chemical Communications : Chem Comm·Tulika Gupta, Gopalan Rajaraman
Aug 30, 2017·Physical Chemistry Chemical Physics : PCCP·Daniel RetaFrancesc Illas
Dec 7, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Konstantinos D VogiatzisKarin Fink
May 9, 2007·Journal of Computational Chemistry·Angel J Pérez-JiménezFrancesc Illas
Dec 28, 2018·Chemical Record : an Official Publication of the Chemical Society of Japan ... [et Al.]·Maxim Shishkin, Hirofumi Sato
Mar 18, 2009·Journal of Computational Chemistry·Pablo RiveroFrancesc Illas

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