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
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Single molecule magnets grafted on gold: magnetic properties from ab initio molecular dynamics
TL;DR: In this article, an ab initio molecular dynamics (AIMD) calculations have been used to study the evolution of the structural properties of a single molecule magnet once adsorbed on a metallic substrate.
Journal ArticleDOI
The structures and vibrational frequencies of small clusters of transition metal and main group elements A gradient corrected density functional study
TL;DR: In this article, the authors applied density functional theory to calculate the lowest energy states and the most stable conformations of Ag 3, Ag 4, Cr 3, Cr 4, Cu 3, Mn 3, Ni 3, P 4, Sc 3, Si 4, Ta 4.
Posted Content
Broken Symmetry Approach and Chemical Susceptibility of Carbon Nanotubes
TL;DR: In this article, the Hartree-Fock (UBS HF) SCF solution is used as a quantifier of atomic chemical susceptibility and the NDA value is used to highlight targets that are the most favorable for addition reactions of any type.
Journal ArticleDOI
Redox Interconversion between Cobalt(III) Thiolate and Cobalt(II) Disulfide Compounds
Feng Jiang,Maxime A. Siegler,Xiaobo Sun,Lin Jiang,Célia Fonseca Guerra,Célia Fonseca Guerra,Elisabeth Bouwman +6 more
TL;DR: This work is an unprecedented example of redox interconversion between a high-spin Co(II) disulfide compound and a low- spin Co(III) thiolate compound triggered by the nature of the anion.
Journal ArticleDOI
Ferromagnetic Coupling in a Mixed-Valence Hexavanadate Core: Quantum-Chemical Forecast
TL;DR: In this article, the electronic structure and magnetic properties of the recently synthesized VIV/VV mixed-valence alkoxo-polyoxovanadate comprising a hexanuclear vanadium core with four unpaired electrons have been studied within the DFT framework.
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.