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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Electronic structure of the MoFe3S4(SH)3−6 ion: A broken‐symmetry metal–sulfur cluster
Michael Cook,Martin Karplus +1 more
TL;DR: In this paper, a set of MS-Xα calculations on the MoFe3S4 (SH)3−6 ion is reported, and three levels of theoretical models are considered: spin restricted, C3v symmetry, which is most easily compared with the traditional ligand-field picture; spin polarized, C 3v symmetry; and spin polarised, Cs symmetry.
Journal ArticleDOI
Effect of structural and chemical parameters on magnetic coupling in hydroxo-bridged Cu(II) dimer
TL;DR: In this paper, the influence of various structural and chemical parameters on magnetic coupling in model hydroxo-bridged Cu(II) dimers has been analyzed using the density functional theory and the broken symmetry approach.
Journal ArticleDOI
Ab initio study of the magnetic exchange coupling constants of a structural model [CaMn3IIIMnII] of the oxygen evolving center in photosystem II
Heike Fliegl,Karin Fink,Wim Klopper,Christopher E. Anson,Annie K. Powell,Rodolphe Clérac,Rodolphe Clérac +6 more
TL;DR: All six possible coupling constants of the mixed valent Mn(4) system are calculated by ab initio methods in order to obtain a detailed understanding of the magnetic behavior of the system.
Journal ArticleDOI
A density-functional theory investigation of the electronic structure of the active carbon graphite-like and amorphous domains
Oleksiy V. Khavryuchenko,Oleksiy V. Khavryuchenko,Volodymyr D. Khavryuchenko,Vladyslav V. Lisnyak,Gilles H. Peslherbe +4 more
TL;DR: The electronic structure of model clusters of the graphite-like and disordered amorphous domains of active carbon has been calculated with density-functional theory (B3LYP/SVP) as mentioned in this paper.
Journal ArticleDOI
[1,2,4]Triazolo[4,3-a]pyridines as bridging ligands--magnetism of azole-bridged dinuclear copper(II) complexes influenced by the trigonal distortion parameter τ.
TL;DR: Electron paramagnetic resonance (EPR) spectroscopy was applied to investigate magnetic properties of the copper(II) complexes in detail and revealed antiferromagnetic coupling in both complexes, however, of very different strengths.
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.