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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Journal ArticleDOI
Systematic Approach To Design Organic Magnetic Molecules: Strongly Coupled Diradicals with Ethylene Coupler
TL;DR: It was found that the spin density values of the connected atoms are closely related to the determination of magnetic interactions and J values, and the spin states of the ground state in diradical systems were explained by means of the spin alternation rule.
Journal ArticleDOI
Cyanide-bridged Fe(III)-Mn(III) chain with metamagnetic properties and significant magnetic anisotropy.
TL;DR: The corroborated experimental and ab initio data indicate ferromagnetic Fe(III)-Mn(III) couplings and D < 0 anisotropy on Mn(III).
Journal ArticleDOI
Polyacene spacers in intramolecular magnetic coupling.
Md. Ehesan Ali,Sambhu N. Datta +1 more
TL;DR: The intramolecular magnetic exchange coupling constant (J) for eleven nitronyl nitroxide diradicals (NN) with different linear and angular polyacene couplers from broken-symmetry density functional treatment is predicted.
Journal ArticleDOI
Modulation of magnetic properties at room temperature: coordination-induced valence tautomerism in a cobalt dioxolene complex.
TL;DR: The concept of coordination-induced valence tautomerism (CIVT) has been introduced and the magnetic exchange interactions in different types of valence-tautomeric cobalt complexes were explored computationally.
Journal ArticleDOI
Role of Multicentered Bonding in Controlling Magnetic Interactions in π-Stacked Bis-dithiazolyl Radical
Deepthi Jose,Ayan Datta +1 more
TL;DR: In this paper, the bis-dithiazolyl radical (BTA·) was shown to form stable π-stacked multicentered bonding in the dimer.
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.