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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Singlet--Triplet Energy Gaps for Diradicals from Particle--Particle Random Phase Approximation
TL;DR: The particle-particle random phase approximation (pp-RPA) for calculating excitation energies has been applied to diradical systems as mentioned in this paper, where the two nonbonding electrons are treated in a subspace configuration interaction fashion while the remaining part is described by density functional theory.
Journal ArticleDOI
Endohedral Stannaspherenes Mn@Sn12 and its Dimer: Ferromagnetic or Antiferromagnetic?
TL;DR: The endohedral Mn@Sn12 has been characterized, where a Mn cation is trapped inside an icosahedral Sn 12 , also called stannasphere, as can be seen in Figure 1.
Journal ArticleDOI
Quantum Chemical Studies on Dioxygen Activation and Methane Hydroxylation by Diiron and Dicopper Species as well as Related Metal–Oxo Species
TL;DR: In this article, a review of the literature on dioxygen activation and methane hydroxylation by diiron and dicopper enzyme species as well as related metal-oxo species is presented.
Journal ArticleDOI
Air oxygenation chemistry of 4-TBC catalyzed by chloro bridged dinuclear copper(II) complexes of pyrazole based tridentate ligands: synthesis, structure, magnetic and computational studies
Ishita Banerjee,Pabitra Narayan Samanta,Kalyan Kumar Das,Rodica Ababei,Marguerite Kalisz,Adrien Girard,Corine Mathonière,Munirathnam Nethaji,Rodolphe Clérac,Mahammad Ali +9 more
TL;DR: Four dinuclear bis(μ-Cl) bridged copper(II) complexes, synthesized and characterized by the single crystal X-ray diffraction method, exhibits small intramolecular ferromagnetic interactions and is supported by DFT calculations.
Journal ArticleDOI
Wolves in Sheep's Clothing: μ‐Oxo‐Diiron Corroles Revisited
TL;DR: An array of experimental and theoretical methods have shown that the iron centers in μ-oxo-diiron complexes are not Fe(IV) but intermediate-spin Fe(III) coupled to a corrole(.
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.