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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Journal ArticleDOI
Countercomplementarity and strong ferromagnetic coupling in a linear mixed mu-acetato, mu-hydroxo trinuclear copper(II) complex. Synthesis, structure, magnetic properties, EPR, and theoretical studies.
Laura Gutierrez,Gloria Alzuet,José Antonio Real,Joan Cano,Joaquín Borrás,Alfonso Castiñeiras +5 more
TL;DR: The ferromagnetic exchange coupling is discussed using DFT calculations on model compounds that have shown a countercomplementary effect of the hydroxo and acetate bridges.
Journal ArticleDOI
Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction Modeling.
TL;DR: Computer modeling of chemical reactions is already a standard tool that is being embraced by an ever increasing group of researchers, and it is clear that its utility in predictive reaction design will increase further in the near future.
Journal ArticleDOI
Spectroscopic demonstration of a large antisymmetric exchange contribution to the spin-frustrated ground state of a D3 symmetric hydroxy-bridged trinuclear Cu(II) complex: ground-to-excited state superexchange pathways.
TL;DR: This study provides significant insight into the orbital origin of the spin Hamiltonian parameters of a spin-frustrated ground state of a trigonal copper cluster.
Journal ArticleDOI
Restricted Ensemble-Referenced Kohn-Sham versus Broken Symmetry Approaches in Density Functional Theory: Magnetic Coupling in Cu Binuclear Complexes †
TL;DR: It would be possible to develop improved density functionals which will allow for a rigorous treatment of open shell systems in density functional theory.
Journal Article
Electronic and Molecular Structures of the Members of the Electron Transfer Series
TL;DR: The electron transfer series of complexes [Cr((t)bpy)(3)](n)(PF(6))(n) (n = 3+, 2+, 1+, 0 (1-4)) has been synthesized and the molecular structures of 1, 2, and 3 have been determined by single-crystal X-ray crystallography; the structure of 4 has been investigated using extended Xray absorption fine structure (EXAFS) analysis as discussed by the authors.
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.