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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Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory
TL;DR: With broken-symmetry Kohn-Sham density functional theory calculations, it is demonstrated that the ferromagnetic or anti-ferromagnetic character of two prototypical binuclear copper complexes can be modified by means of chemical substitutions operated on the bridges connecting the two magnetic centers.
Journal ArticleDOI
Oxidative Stretching of Metal–Metal Bonds to Their Limits
David W. Brogden,Yevgeniya Turov,Michael Nippe,Giovanni Li Manni,Elizabeth A. Hillard,Rodolphe Clérac,Laura Gagliardi,John F. Berry +7 more
TL;DR: Crystallographic studies of the two-electron-oxidized products 2, 3, and 4, which have the appropriate number of orbitals and electrons to form metal-metal triple bonds, show bond distances much longer than those in established triply bonded compounds, but these compounds are nonetheless diamagnetic.
Journal ArticleDOI
An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets.
TL;DR: A new, fast, and efficient computational protocol for the accurate calculation of singlet-triplet magnetic splittings in organic diradicals is tested and validated.
Journal ArticleDOI
Design and Magnetic Properties of a Mononuclear Co(II) Single Molecule Magnet and Its Antiferromagnetically Coupled Binuclear Derivative
Fatima El-Khatib,Fatima El-Khatib,Benjamin Cahier,Feng Shao,Maurici López-Jordà,Régis Guillot,Eric Rivière,Hala Hafez,Zeinab Saad,Jean-Jacques Girerd,Nathalie Guihéry,Talal Mallah +11 more
TL;DR: Analysis of the effect of the |J/D| ratio on the magnetic behavior of the binuclear complex and prediction of the optimum range of values for the complex to behave as two weakly interacting SMMs are reported.
Journal ArticleDOI
Broken Symmetry Approach to Density Functional Calculation of Magnetic Anisotropy or Zero Field Splittings for Multinuclear Complexes with Antiferromagnetic Coupling
TL;DR: In this paper, the broken symmetry solutions are used to extract the exchange couplings and single-ion D tensors which are then used to construct a (phenomenological) spin Hamiltonian, from which the magnetic anisotropy and the zero-field energy levels can be computed.
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.