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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cis,cis-[(bpy)2RuVO]2O4+ catalyzes water oxidation formally via in situ generation of radicaloid RuIV-O*.
Xiaofan Yang,Mu-Hyun Baik +1 more
TL;DR: In this article, the mechanism of catalytic oxidation of water by cis,cis-[(bpy)2Ru(OH2)]2O4+ to give molecular dioxygen was investigated using density functional theory.
Journal ArticleDOI
Formate--the analogue of azide: structural and magnetic properties of M(HCOO)2(4,4'-bpy).nH2O (M = Mn, Co, Ni; n = 0, 5).
TL;DR: Four new compounds with the formula M(HCOO)2(4,4'-bpy) are formed, which structurally and magnetically have great similarities to and also differences from those of azide.
Journal ArticleDOI
Spin-Hamiltonian and density functional theory descriptions of spin exchange interactions
Dadi Dai,Myung-Hwan Whangbo +1 more
TL;DR: In this paper, the authors examined the relationship between the spin exchange parameter J and the energy difference between the broken-symmetry and highest-spin states of the spin dimer on the basis of spin-Hamiltonian.
Journal ArticleDOI
Phenalenyl‐Based Open‐Shell Polycyclic Aromatic Hydrocarbons
TL;DR: This account summarizes the studies so far into PAH radicals containing the phenalenyl scaffold in terms of their amphoteric redox properties and singlet biradical character, which strongly rely on the characteristic electronic structure, that is, non-bonding character and sixfold symmetry of a singly occupied molecular orbital of the phenAlenyl radical.
Journal ArticleDOI
Silicon based radicals, radical ions, diradicals and diradicaloids
TL;DR: This article focuses on the development of new synthetic routes to stable and isolable radicals containing silicon atoms by employing the so far hidden and unique ability of the cAACs to generate stable radical centers on the carbene carbon atoms.
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.