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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Electronic and molecular structures of the active-site H-cluster in [FeFe]-hydrogenase determined by site-selective X-ray spectroscopy and quantum chemical calculations
Camilla Lambertz,Petko Chernev,Katharina Klingan,Nils Leidel,Kajsa G.V. Sigfridsson,Thomas Happe,Michael Haumann +6 more
TL;DR: In this article, the spin-polarization of the iron Kβ X-ray fluorescence emission was used for spectral discrimination of the two sub-complexes of the [FeFe]-hydrogenase (H-cluster) from green algae.
Journal ArticleDOI
Competing Magnetic Interactions in a Dinuclear Ni(II) Complex: Antiferromagnetic O−H···O Moiety and Ferromagnetic N3- Ligand
Sumana Sarkar,Ayan Datta,Amrita Mondal,Deepak Chopra,Joan Ribas,Kajal Krishna Rajak,SM Sairam,Swapan K. Pati +7 more
TL;DR: Synthesis, structural characteristics, magnetic studies and DFT calculations in Ni(II) dinuclear complexes containing two bridging N3- and an O-H...O linkage reveal the existence of ferromagnetic interactions between Ni( II) centers via N3 - ligands and antiferromagnetic interaction through the H-bonded moiety.
Journal ArticleDOI
Molecular magnets and surfaces: A promising marriage. A DFT insight
TL;DR: A survey about the characterization of molecular magnets adsorbed on surfaces by density functional methods studied in our laboratory is presented in this paper, where several computational issues afflict the description of the different players involved and therefore, first a discriminating analysis of the single players and afterwards the scenario in which they interact are presented.
Journal ArticleDOI
A computational perspective on magnetic coupling, magneto-structural correlations and magneto-caloric effect of a ferromagnetically coupled {GdIII–GdIII} Pair
TL;DR: In this paper, a density functional analysis was performed on a dinuclear GdIII-GdIII complex and the authors derived magneto-structural correlations to relate the sign and strength of J to specific structural parameters.
Journal ArticleDOI
Analysis of wave functions for open-shell molecules
TL;DR: The mathematical framework by which open-shell systems can be described is discussed, in addition to methods that extract the effectively unpaired electron density, the spin state of atoms in a molecule, and other useful properties from a molecular 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.