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
More filters
Journal ArticleDOI
Electronic Structure Modeling of Metal-Organic Frameworks.
TL;DR: This Review canvases approaches to date to explore reactivity and electron transfer using periodic, molecular, and embedded models, with emphasis placed on the application of electronic structure theory.
Journal ArticleDOI
The reactions of Criegee intermediates with alkenes, ozone, and carbonyl oxides.
TL;DR: The reaction of CI with alkenes is found to depend strongly on the substitutions in the reactants, resulting in significant differences in the predicted rate coefficient as a function of the selected alkene and CI.
Journal ArticleDOI
QM/MM Models of the O2-Evolving Complex of Photosystem II.
TL;DR: Structural models of the oxygen-evolving complex of photosystem II in the dark-stable S1 state, as well as in the reduced S0 and oxidized S2 states, with complete ligation of the metal-oxo cluster by amino acid residues, water, hydroxide, and chloride are introduced.
Journal ArticleDOI
Broken-symmetry density functional theory investigation on bis-nitronyl nitroxide diradicals: influence of length and aromaticity of couplers.
Md. Ehesan Ali,Sambhu N. Datta +1 more
TL;DR: It is found that pi-conjugation along with the spin-polarization plays the major role in controlling the magnitude and sign of the coupling constant.
Journal ArticleDOI
A mixed-valence polyoxovanadate(III,IV) cluster with a calixarene cap exhibiting ferromagnetic V(III)-V(IV) interactions.
Christophe Aronica,Guillaume Chastanet,Ekaterina M. Zueva,Serguei A. Borshch,Juan M. Clemente-Juan,Dominique Luneau +5 more
TL;DR: The structures have been fully established from X-ray diffraction on single crystals and the mixed valence state has been confirmed by bond valence sum calculations and the magnetic behavior of all compounds are the same because of the polyalkoxohexavanadate anion.
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.