Journal ArticleDOI
Valence bond description of antiferromagnetic coupling in transition metal dimers
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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Geometric and electronic structures of the synthetic Mn4CaO4 model compound mimicking the photosynthetic oxygen-evolving complex
TL;DR: This study extensively examined the geometric, electronic and spin structures of 1 using the density functional theory method, and showed that the geometric structure of 1 can be accurately reproduced by theoretical calculations, and revealed many similarities in the ground valence and spin states between 1 and the native OEC.
Journal ArticleDOI
Structure and electronic properties of MoVO type mixed-metal oxides - a combined view by experiment and theory.
TL;DR: This review addresses recent efforts from experimental and theoretical side to study MoVO-type mixed metal oxides (MMOs) and their properties and discusses the need for using hybrid DFT methods and how semi-local DFT approximations can encounter problems due to a notable self-interaction error when describing oxidic species and reactions on them.
Journal ArticleDOI
Can a Topological Approach Predict Spin-Symmetry Breaking in Conjugated Hydrocarbons?
TL;DR: This elementary approach sheds new arguments on the debate concerning the di- or polyradical character of polyacenes on the basis of the Hubbard bielectronic operator, reduced to an on-site repulsion U, and takes benefit of the mirror theorem.
Journal ArticleDOI
Exchange Interactions in the Three Phases of Vanadyl Pyrophosphate (VO)2P2O7
TL;DR: The results show that the exchange interactions can be described in first approximation within the alternating antiferromagnetic chain model.
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.