Journal ArticleDOI
Valence bond description of antiferromagnetic coupling in transition metal dimers
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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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RCNSSS+: A novel class of stable sulfur rich radical cations
TL;DR: The 1,2,3,4,4-trithiazolium RCNSSS + radical cation is a main group radical with high spin density on the sulfur atoms as mentioned in this paper.
Journal ArticleDOI
Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu).
TL;DR: This work shows how to tune the magnetic and electronic properties of the original SBU only by changing the metal centers of the DUT-8(Ni) HS secondary building units.
Journal ArticleDOI
Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chain
TL;DR: In this article, the electronic structure and exchange interactions in a copper-IIphthalocyanine [Cu(II)Pc] crystal were calculated using hybrid exchange density functional theory (DFT).
Journal ArticleDOI
Theoretical investigation of the spin exchange interactions and magnetic properties of the homometallic ludwigite Fe(3)O(2)BO(3).
TL;DR: The spin-orbital interaction energies calculated for various spin dimers of Fe (3)O(2)BO(3) provide estimates for the relative strengths of the associated spin exchange interactions, which in turn account for the observed magnetic properties of Fe(3).
Journal ArticleDOI
Switching nuclearity and Co(II) content through stoichiometry adjustment: {CoII6CoIII3} and {CoIICo4III} mixed valent complexes and a study of their magnetic properties
TL;DR: Through the usage of a simplified exchange coupling scheme and relying on DFT based magneto-structural correlation the authors have been able to explain the observed diamagnetic ground state.
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.