Journal ArticleDOI
Valence bond description of antiferromagnetic coupling in transition metal dimers
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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Journal ArticleDOI
Magnetic bistability in a submonolayer of sublimated Fe4 single-molecule magnets.
Luigi Malavolti,Valeria Lanzilotto,Silviya Ninova,Lorenzo Poggini,Irene Cimatti,Brunetto Cortigiani,Ludovica Margheriti,Daniele Chiappe,Edwige Otero,Philippe Sainctavit,Federico Totti,Andrea Cornia,Matteo Mannini,Roberta Sessoli +13 more
TL;DR: It is demonstrated that Fe4 molecules can be deposited on gold by thermal sublimation in ultra-high vacuum with retention of single molecule magnet behavior with supported by density functional theory calculations.
Journal ArticleDOI
Ferrotoroidic ground state in a heterometallic {Cr III Dy III 6 } complex displaying slow magnetic relaxation.
Kuduva R. Vignesh,Alessandro Soncini,Stuart K. Langley,Wolfgang Wernsdorfer,Keith S. Murray,Gopalan Rajaraman +5 more
TL;DR: A theoretical analysis of the observed sub-Kelvin zero-field hysteretic spin dynamics of {CrIIIDyIII6} reveals the pivotal role played by ferrotoroidic states in slowing down the magnetic relaxation, in spite of large calculated single-ion quantum tunneling rates.
Journal ArticleDOI
Magnetic Exchange Interactions in Oxo-Bridged Diiron(III) Systems: Density Functional Calculations Coupling the Broken Symmetry Approach
TL;DR: In this article, the magnetic exchange interaction of Cl3FeOFeCl32- and related modeling compounds were performed by using the density functional theory coupling the broken symmetry approach, and the calculated results showed the absence of a direct Cl 3Fe---FeCl3 magnetic coupling and the effect of the terminal Cl ligands on magnetic interaction in [Fe−O−Fe]4+, while the protonation of μ-oxo bridge reduces significantly the magnetic coupling constant J value.
Journal ArticleDOI
Carbene derived diradicaloids - building blocks for singlet fission?
TL;DR: Carbene–bridge–carbene ensembles: tunable diradicaloids for singlet fission?
Journal ArticleDOI
Molecular and electronic structure of square-planar gold complexes containing two 1,2-Di(4-tert-butylphenyl)ethylene-1,2-dithiolato ligands: [Au(2L)2]1+/0/1-/2-. A combined experimental and computational study.
Swarnalatha Kokatam,Kallol Ray,Joseph Pap,Eckhard Bill,William E. Geiger,Robert J. LeSuer,Philip H. Rieger,Thomas Weyhermüller,Frank Neese,Karl Wieghardt +9 more
TL;DR: It is shown computationally by density functional theoretical (DFT) methods that the electronic structure of [AuIII(1L*)2]+ is best described as a singlet diradical (St = 0); the ligand mixed valency in the neutral species 2 is of class (III) (delocalized).
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.