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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Comment on graphene nanoflakes with large spin: broken-symmetry states.
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Journal ArticleDOI
Local spin II
TL;DR: In this article, the average values of spin operators in the Heisenberg model Hamiltonian of magnetism are computed for UHF and CI wavefunctions for a few examples of closed and open shell molecules.
Journal ArticleDOI
Flux growth of vanadyl pyrophosphate, (VO)(2)P(2)O(7), and spin dimer analysis of the spin exchange interactions of (VO)(2)P(2)O(7) and vanadyl hydrogen phosphate, VO(HPO(4)).0.5H(2)O.
TL;DR: In this paper, large transparent blue crystals of vanadyl pyrophosphate, (VO)2P2O7, were grown from a phosphorus pentoxide flux, and the single-crystal X-ray structure of VO 2P 2O7 was determined with high preciseness.
Journal ArticleDOI
A Density Functional Study on the Effect of the Trans Axial Ligand of Cobalamin on the Homolytic Cleavage of the Co−C Bond
TL;DR: In this paper, DFT Becke3LYP calculations were carried out on the complexes [Co(Cor)(Benz)(CH3] and [Cor(Cor), benzimidazole], and the results showed that both thermodynamics and kinetics of the homolytic bond cleavage of the Co−C bond have very little dependence on the position of the axial benzimide ligand.
Journal ArticleDOI
Calculation of exchange coupling constants of transition metal complexes with DFT.
TL;DR: When the experimentally observed structural data are refined prior to the calculation of the exchange coupling constants, the computed values of J are in most cases in slightly better agreement with the experimental data than those obtained from single point calculations based on the X-ray data.
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.