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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Phenalenyl Radical: Smallest Polycyclic Odd Alternant Hydrocarbon Present in the Graphene Sheet.
TL;DR: In this paper , the in situ generated phenalenyl radicals were utilized for the single electron transfer (SET) process resulting in redox catalysis. But, their performance was not as good as those obtained by the conventional methods.
Journal ArticleDOI
Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction
Koblar A. Jackson,Juan E. Peralta,Rajendra P. Joshi,Kushantha Withanage,Kai Trepte,Kamal Sharkas,Alexander I Johnson +6 more
Journal ArticleDOI
Magnetic Study of a Pentanuclear {Co2IIICo3II} Cluster with a Bent {CoII3} Motif
Irene C. Lazzarini,Alejandro V. Funes,Luca M. Carrella,Lorenzo Sorace,Eva Rentschler,Pablo Alborés +5 more
TL;DR: In this article, a pentanuclear mixed-valent cobalt cluster of formula [CoII3CoIII2(OH) 2(piv)6(L)2(H2O)4] was synthesized and structurally characterised from reaction of a dinuclear cobalt pivalate precursor with a Schiff base type ligand.
Journal ArticleDOI
Exchange Coupling of Paramagnetic Ions in a Polyoxometalate Matrix: Density Functional Study of Diiron(III) Substituted γ-Silicotungstates
TL;DR: It is shown that the magnetic coupling is very sensitive to the distortions in core geometry and this effect is especially pronounced in the case of the hydroxo-bridged diiron core.
Journal ArticleDOI
Magnetic property and theoretical study on a new one-dimensional coordination polymer [Co(μ1,3-SCN)(μ-MPyO)(SCN)(CH3OH)]n with mixed bridging ligands
TL;DR: In this paper, a new one-dimensional coordination polymer [Co(μ1,3-SCN)(μ-MPyO)(SCN)n (where MPyO = 4-methylpyridine N-oxide) has been synthesized and its crystal structure determined by X-ray crystallography.
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.