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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Ab initio cluster calculations of the magnetic properties of ZnO doped with transition metal ions
TL;DR: In this paper, the magnetic properties of transition metal doped ZnO were determined by an embedded cluster approach using ab initio methods, and the results were in good agreement with experimental data for low temperatures and low concentrations of the transition metal centers.
Journal ArticleDOI
On the existence of temperature induced changes in the magnetic topology of crystals that show no first-order crystallographic phase transitions
TL;DR: In this article, a bottom-up study of the 88-K and 273-K X-ray diffraction structures of the bis-2,3-dimethylpyridinium tetrabromocuprate molecular magnet was performed.
Journal ArticleDOI
On the Mechanism of the Copper-Mediated C–S Bond Formation in the Intramolecular Disproportionation of Imine Disulfides
Tibor András Rokob,Lubomír Rulíšek,Jiří Šrogl,Ágnes Révész,Emilie L. Zins,Emilie L. Zins,Detlef Schröder +6 more
TL;DR: Application of infrared multiphoton dissociation and hydrogen/deuterium exchange experiments combined with density functional theory (DFT) calculations of the relevant molecular structures and the associated infrared spectra allows the identification of the observed ionic intermediates.
Journal ArticleDOI
Characterization and Quantification of Polyradical Character.
TL;DR: The decomposition of ⟨Ŝ(2)⟩ into atomic and diatomic contributions (local spin analysis) is used to detect and quantify the polyradical character of molecular systems.
Journal ArticleDOI
Tetrahedral nickel(II) and cobalt(II) bis-o-iminobenzosemiquinonates
Irina V. Ershova,Ivan V. Smolyaninov,Artem S. Bogomyakov,Matvey V. Fedin,Andrey G. Starikov,Anton V. Cherkasov,Georgy K. Fukin,Alexandr V. Piskunov +7 more
TL;DR: According to the structural and spectroscopy data along with magnetic susceptibility measurements the electronic structure of the complexes should be interpreted definitely as a high spin metal center NiII in 1 and CoII in 2 bonded with two o-iminobenzosemiquinonate radicals (Srad = 1/2).
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.