Journal ArticleDOI
Valence bond description of antiferromagnetic coupling in transition metal dimers
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TLDR
In this paper, a single configuration model containing nonorthogonal magnetic orbitals is developed to represent the important features of the antiferromagnetic state of a transition metal dimer.Abstract:
A single configuration model containing nonorthogonal magnetic orbitals is developed to represent the important features of the antiferromagnetic state of a transition metal dimer. A state of mixed spin symmetry and lowered space symmetry is constructed which has both conceptual and practical computational value. Either unrestricted Hartree–Fock theory or spin polarized density functional theory, e.g., Xα theory, can be used to generate the mixed spin state wave function. The most important consequence of the theory is that the Heisenberg exchange coupling constant J can be calculated simply from the energies of the mixed spin state and the highest pure spin multiplet.read more
Citations
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Magnetic exchange in [Mn2(mu-O)3(tmtacn)2]2+: metal-metal bonding or superexchange?
TL;DR: A computational study of the tris-mu-oxo-bridged manganese dimer as a model for [Mn2(mu-O)3(tmtacn)2]2+ reveals that the magnetic coupling is dominated by superexchange via the mu-oxO bridges and that direct Mn-Mn interaction is small.
Journal ArticleDOI
Redox processes in the iron(III)/9,10-phenanthraquinone system.
TL;DR: It is proposed that, in the presence of suitable reductants, the mixture of iron(III) and 9,10-phenanthraquinone can lead to the generation of the semihydroquinone radicals, species responsible for the toxicity of PQ.
Journal ArticleDOI
Octahedral niobium cluster-based solid state halides and oxyhalides: effects of the cluster condensation via an oxygen ligand on electronic and magnetic properties
Bruno Fontaine,Stéphane Cordier,Régis Gautier,Fakhili Gulo,Fakhili Gulo,Jean François Halet,Berislav Perić,Christiane Perrin +7 more
TL;DR: In this article, the influence of an oxygen ligand on the structural, magnetic and electronic properties of octahedral niobium cluster-based oxides and oxychlorides is reported.
Journal ArticleDOI
2,2'-Bipyridine compounds of group 14 elements: a density functional theory study.
Jason England,Karl Wieghardt +1 more
TL;DR: It is shown that the three successive one-electron reductions within the experimentally known series [Si(bpy)3](1+,0,1-,2-) are ligand-based and the Si center has a +IV oxidation state throughout.
Journal ArticleDOI
Theoretical Studies on Trinuclear {MnIII2GdIII} and Tetranuclear {MnIII2GdIII2} Clusters: Magnetic Exchange, Mechanism of Magnetic Coupling, Magnetocaloric Effect, and Magneto-Structural Correlations.
TL;DR: This work has explored the mechanism of magnetic coupling and deciphered the origin of diverse J values noted among these complexes and developed magneto-structural correlations to evaluate the importance of structural parameters that control the {MnIII···GdIII} coupling.
References
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Journal ArticleDOI
New Approach to the Theory of Superexchange Interactions
TL;DR: In this article, the theory of indirect exchange in poor conductors is examined from a new viewpoint in which the $d$ (or $f$) shell electrons are placed in wave functions assumed to be exact solutions of the problem of a single $d-electron in the presence of the full diamagnetic lattice.
Journal ArticleDOI
Orbital interactions in metal dimer complexes
TL;DR: In this paper, the effect of geometrical distortions, electronegativity, and variation of substituents on the magnetic interaction in dimeric systems is examined in detail for singly bridged L,M-X-ML, (n = 3, 4, 5); Cu~C16~ and other doubly bridging species where the bridging ligands are halogens, OR, pyridine N-oxides, oxalate, squarate; and the acetate bridged dimers C u ~ (R C 0 0 ) 4.
Journal ArticleDOI
Quantum Theory of Many-Particle Systems. III. Extension of the Hartree-Fock Scheme to Include Degenerate Systems and Correlation Effects
TL;DR: In this paper, it was shown that if the total wave function is approximated by a projection of a single determinant, the description of the system may be reduced to the ordinary Hartree-Fock scheme treating this determinant.
Book ChapterDOI
Scattered-Wave Theory of the Chemical Bond
TL;DR: In the self-consistent field (SCF)-Xα scattered-wave model that is also a first-principle technique, there is no basis set problem because Schrodinger's equation for an Xα potential is numerically integrated as discussed by the authors.