Journal ArticleDOI
Valence bond description of antiferromagnetic coupling in transition metal dimers
Reads0
Chats0
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
More filters
Journal ArticleDOI
Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems.
TL;DR: The quantum chemical studies of the reaction mechanisms of the metalloenzymes revealed the intermediates and transition states for the enzymes.
Journal ArticleDOI
Quantum mechanics/molecular mechanics study of the catalytic cycle of water splitting in photosystem II.
TL;DR: The structures of reaction intermediates suggest a detailed mechanism of dioxygen evolution based on changes in oxidization and protonation states and structural rearrangements of the oxomanganese cluster and surrounding water molecules, which is validated through direct comparisons with high-resolution extended X-ray absorption fine structure spectroscopic data.
Journal ArticleDOI
Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians.
TL;DR: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians Jean Paul Malrieu, Rosa Caballol, Carmen J. Calzado, Coen de Graaf, and Nathalie Guiheŕy.
Journal ArticleDOI
A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry.
Journal ArticleDOI
About the calculation of exchange coupling constants using density-functional theory: the role of the self-interaction error.
TL;DR: The effect of the correction of the self-interaction error on the calculation of exchange coupling constants with methods based on density-functional theory has been tested and the influence of the basis set and of the use of pseudopotentials on the calculated J values has been evaluated.
References
More filters
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.