Journal ArticleDOI
Valence bond description of antiferromagnetic coupling in transition metal dimers
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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 interactions in the catalyst used by nature to split water: a DFT+U multiscale study on the Mn 4 CaO 5 core in photosystem II
TL;DR: In this paper, the magnetic interactions between Mn ions are studied by means of DFT+U broken symmetry ab initio molecular dynamics within a quantum mechanics/molecular mechanics framework, and the room temperature dynamics of two different structural models (i.e., with total high-spin and total low-spin ground states) was stable during the simulated time.
Journal ArticleDOI
Magnetic coupling constants and vibrational frequencies by extended broken symmetry approach with hybrid functionals.
Daniele Bovi,Leonardo Guidoni +1 more
TL;DR: The magnetic coupling constants calculated by the extended broken symmetry approach using B3LYP functional presents a remarkable agreement with the experimental results, revealing that the proposed methodology provides a consistent and accurate DFT approach to the electronic structure of multi-centers transition metal complexes.
Journal ArticleDOI
Understanding the Magnetic Anisotropy in a Family of N23– Radical-Bridged Lanthanide Complexes: Density Functional Theory and ab Initio Calculations
TL;DR: This study suggests that both intramolecular exchange coupling and single-ion anisotropy contribute greatly to the full relaxation barrier of lanthanide-based single-molecule magnets (SMMs), which expands the understanding of SMMs using only the giant-spin model.
Journal ArticleDOI
Magnetic properties of paddlewheels and trinuclear clusters with exposed metal sites.
Konstantinos D. Vogiatzis,Wim Klopper,Andreas Mavrandonakis,Andreas Mavrandonakis,Karin Fink +4 more
TL;DR: Density functional theory (DFT) was applied in the framework of the broken-symmetry approach using single- and double-hybrid functionals as well as generalized-gradient-approximation (GGA) functionals to compute magnetic exchange-coupling constants of tri- and dinuclear transition-metal complexes.
Journal ArticleDOI
A definitive answer to a bonding quandary? The role of one-electron resonance structures in the bonding of a {Cu3S2}3+ core
TL;DR: A re-reinterpretation of the electronic structure of 1 that advances a viewpoint in-between yet conceptually distinct from the extreme cases presented by Alvarez and Hoffmann–Mealli.
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.