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
Role of the coupler to design organic magnetic molecules: LUMO plays an important role in magnetic exchange
TL;DR: In this article, the effect of the configuration, aromaticity, and HOMO-LUMO gap of polyacene couplers on the exchange coupling constant of the diradicals was investigated.
Journal ArticleDOI
Very large difference in electronic communication of dimetal species with heterobiphenylene and heteroanthracene units.
TL;DR: Electrochemical measurements of the two neutral species showed only very weak electronic interactions between the two dimolybdenum units linked by the squarate anion in contrast to what was observed in dioxolene analogues having C6 instead of C4 rings.
Journal ArticleDOI
Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes.
TL;DR: In this article, a theoretical framework was proposed for the resolution of targeted electronic states with ease and applied to two [Fe(III)4S4] cubanes, and the obtained spin structures together with the geometrical distortions represent two possible ways to release spin frustration (spin-driven Jahn-Teller distortion).
Journal ArticleDOI
Magnetostructural Dynamics from Hubbard-U Corrected Spin-Projection: [2Fe-2S] Complex in Ferredoxin.
TL;DR: A Hubbard-corrected spin-projected two-determinant approach, EBS+Uscf, is introduced to treat low-spin ground states of antiferromagnetically coupled transition metal complexes, allowing one to readily compute Heisenberg's exchange coupling J(t) on the fly.
Journal ArticleDOI
Structural, magnetic and quantum-chemical study of dinuclear copper(II) thiophenecarboxylate and furancarboxylate complexes
Jozef Švorec,Petra Polakovičová,Ján Moncol,Vladimír Kuchtanin,Martin Breza,Stanislava Šoralová,Stanislava Šoralová,Zdeňka Padělková,Jerzy Mroziński,Tadeusz Lis,Peter Segľa +10 more
TL;DR: In this paper, the synthesis, spectral and magnetic properties, crystal and electronic structures of five dimeric copper(II) carboxylates, [Cu2(2-tpc)4(H2O)2]
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.