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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“Hidden” Spin–Spin Interactions in Complex Multispin Solids
TL;DR: A detailed analysis of the electronic structure and magnetic properties of a heterospin network based on a Cu(hfac)2 complex with a nitronyl nitroxide biradical using the broken-symmetry density functional theory approach is reported in this article.
Journal ArticleDOI
Density functional study for the bridged dinuclear center based on a high-resolution X-ray crystal structure of ba3 cytochrome c oxidase from Thermus thermophilus.
Wen-Ge Han Du,Louis Noodleman +1 more
TL;DR: Calculations show that the side chain of Tyr237 is likely trapped in the deprotonated Tyr237(-) anion form in the 3S8G X-ray crystal structure, which is likely to represent the superposition of the Fea3(2+)-(HO2(-))-CuB(+) DNC's in different states.
Journal ArticleDOI
Hydrogen-Bonded Framework of a Cobalt(II) Complex Showing Superior Stability and Field-Induced Slow Magnetic Relaxation
TL;DR: In this article , a unique hydrogen-bonded organic-inorganic framework (HOIF) constructed from a mononuclear cobalt(II) complex, [Co(MCA)2·(H2O)2] (HMCA = 4-imidazolecarboxylic acid), via multiple hydrogen bonding interactions was synthesized and structurally characterized.
Journal ArticleDOI
Assessment of Double-Hybrid Density Functional Theory for Magnetic Exchange Coupling in Manganese Complexes
TL;DR: In this article, an assessment of various double-hybrid functionals for the prediction of exchange coupling constants is presented using a set of experimentally characterized dinuclear manganese complexes.
Journal ArticleDOI
Comparison in halide binding ability between the unsaturated clusters [Pd3(μ-dppm)3(CO)]2+ and [PdPtCo(μ-dppm)2(CO)3(CNtBu)]+ (dppm = Ph2PCH2PPh2)
TL;DR: In this paper, the trinuclear clusters [Pd3(μ-dppm)3(CO)]2+ and [PtPdCo(mdrpm)2(CO)3 (CNtBu)]+ exhibit a large and a small cavity formed by the phenyl rings of the bridging diphosphine ligands.
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.