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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“Tschitschibabin type biradicals”: benzenoid or quinoid?
Prince Ravat,Martin Baumgarten +1 more
TL;DR: A series of phenylene bridged bisnitroxide molecules were designed and studied for the comparison to provide a better understanding of the discrepancies related to the discussion in the literature on the ground state of Tschitschibabin's hydrocarbon.
Journal ArticleDOI
Selective oxidation of propene by vanadium oxide monomers supported on silica
TL;DR: In this paper, a density functional theory (B3LYP) is used to study elementary reaction steps of the selective oxidation of propane to propene and further on to acrolein and acrylic acid, as well as of reactions leading to combustion.
Journal ArticleDOI
Cu-Pd-Cu and Cu-Pt-Cu linear frameworks: synthesis, magnetic properties, and theoretical analysis of two mixed-metal complexes of dipyridylamide (dpa), isostructural, and isoelectronic with [Cu3(dpa)4Cl2]+.
TL;DR: The synthesis and crystal structure of two heteronuclear compounds stabilized by four dipyridylamide (dpa) ligands is reported and the vanishing of the magnetic interaction in 2 could not be reproduced at this level of theory and is tentatively assigned to spin-orbit coupling.
Journal ArticleDOI
Mechanism of the Reduction of the Native Intermediate in the Multicopper Oxidases: Insights into Rapid Intramolecular Electron Transfer in Turnover
TL;DR: In this article, the authors present kinetic and spectroscopic results coupled with DFT calculations that evaluate the mechanism of the 3 e −/3 H+ reduction of the native intermediate of Rhus vernicifera Laccase.
Journal ArticleDOI
Theoretical determination of spin Hamiltonians with isotropic and anisotropic magnetic interactions in transition metal and lanthanide complexes
TL;DR: The model Hamiltonians that are used to describe magnetic properties, the computational approaches that can be used to compute magnetic parameters, and their applications to transition metal and (to a lesser extent) lanthanide based complexes are discussed.
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.