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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Ab Initio (Density Functional) Study of the Exchange Coupling Constant in Di-μ-oxo-Bridged Copper(II) Dimers: A Valence Bond/Broken Symmetry Approach
TL;DR: In this paper, Ruiz et al. showed that the antiferromagnetic term can turn out ferromagnetic, as exemplified in a spectacular way for the title compound, by defining and using the quantity ΔP2(dxz), the difference of squared copper triplet and broken symmetry spin populations.
Journal ArticleDOI
(Alpha-diimine)chromium complexes: molecular and electronic structures; a combined experimental and density functional theoretical study.
TL;DR: The crystal structure determinations of 2 and 3 revealed that 2 contains a neutral,Octahedral Cr (III) species, whereas in 3 the ligand is oxidized, yielding an octahedral monocation [Cr (III)( (2)L (ox))(acac) 2] (+).
Journal ArticleDOI
Synthesis, Structure, and Magnetic Behavior of Bis(2-amino-5-fluoropyridinium) Tetrachlorocuprate(II)
Lixin Li,Mark M. Turnbull,Christopher P. Landee,Joaquim Jornet,Mercè Deumal,Juan J. Novoa,Jan L. Wikaira +6 more
TL;DR: A first-principles bottom-up theoretical study using the 165 K crystallographic data reproduces the macroscopic properties and reveals that at low temperature the crystal has a 3D magnetic topology (all three magnetic pathways are significant) and a singlet ground state.
Journal ArticleDOI
Achieving Nickel Catalyzed C-S Cross-Coupling under Mild Conditions Using Metal-Ligand Cooperativity.
Rina Sikari,Suman Sinha,Siuli Das,Anannya Saha,Gargi Chakraborty,Rakesh Mondal,Nanda D. Paul +6 more
TL;DR: Taking advantage of ligand centered redox events, the high-energetic Ni(0)/Ni(II) or Ni(I/Ni(III) redox steps were avoided in the catalytic cycle.
Journal ArticleDOI
Measuring multi-configurational character by orbital entanglement
TL;DR: In this article, a new orbital-entanglement-based multi-configurational diagnostic termed Zs(1) was proposed, which can be evaluated from a partially converged, but qualitatively correct, and therefore inexpensive density matrix renormalization group wave function.
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.