Journal ArticleDOI
Valence bond description of antiferromagnetic coupling in transition metal dimers
Reads0
Chats0
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
More filters
Journal ArticleDOI
cis-2,2'-Bipyrimidine-Bridged Polynuclear Complex: A Stairway-like Mixed-Valent {Fe4} Cluster
Pablo Alborés,Eva Rentschler +1 more
TL;DR: The first example of a polynuclear discrete coordination compound exhibiting only bpym bridges and containing a first-row d transition metal is reported, and time-dependent density functional theory (DFT) calculations predict a weak high-energy Fe(II) → Fe(III) transition.
Journal ArticleDOI
Influence of the Metal Ion on the Electrocatalytic Hydrogen Production by a Thiosemicarbazone Palladium Complex
Tatiana Straistari,Tatiana Straistari,Renaud Hardré,Julien Massin,Mireille Attolini,Bruno Faure,Michel Giorgi,Marius Réglier,Maylis Orio +8 more
Journal ArticleDOI
What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds
TL;DR: It is analytically demonstrated that the physical content of the U parameter extracted from several broken-symmetry solutions depends on the amount of HFX and that this pathological behavior has the same origin as the self-interaction error.
Journal ArticleDOI
On The Density Functional Theory Treatment of Lanthanide Coordination Compounds: A Comparative Study in a Series of Cu-Ln (Ln = Gd, Tb, Lu) Binuclear Complexes.
Marilena Ferbinteanu,Alessandro Stroppa,Marco Scarrozza,Ionel Humelnicu,Dan Maftei,Bogdan Frecus,Fanica Cimpoesu +6 more
TL;DR: Challenging the limits of density functional theory (DFT), a practical route is devised to obtain different convergent solutions, permuting the starting guess orbitals in a manner resembling the run of the β electron formally originating from the f8 configuration of the Tb(III) over seven molecular orbitals with predominant f-type character.
Journal ArticleDOI
Tailoring the exchange interaction in covalently linked basic carboxylate clusters through bridging ligand selection.
TL;DR: Together with the pioneer 2,2'-bipyrimidine bridged systems, the new complexes reported constitute a family of complexes where the exchange interaction can be tuned by the selection of the bridging LL type ligand.
References
More filters
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.