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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Journal ArticleDOI
Cu(HCO2)2L {L = pyrazine, 4,4′-bipyridine}: employing the formate anion as a building block in three-dimensional coordination polymers
Jamie L. Manson,Jamie L. Manson,Jana G. Lecher,Jiyeong Gu,Urs Geiser,John A. Schlueter,Robert Henning,Xiaoping Wang,Arthur J. Schultz,Hyun-Joo Koo,Myung-Hwan Whangbo +10 more
TL;DR: In this article, the authors synthesized and structurally and magnetically characterized two new Cu(HCO2)2L compounds, where L represents pyrazine (pyz) and 4,4′-bipyridine (bipy).
Journal ArticleDOI
Studying the Origin of the Antiferromagnetic to Spin-Canting Transition in the β-p-NCC6F4CNSSN. Molecular Magnet
Mercè Deumal,Jeremy M. Rawson,Andrés E. Goeta,Judith A. K. Howard,Royston C. B. Copley,Michael A. Robb,Juan J. Novoa +6 more
TL;DR: The chi(T) curve, computed below 36 K at the limit of zero magnetic field by using the 12 K magnetic topology, reproduces the shape of the residual magnetic susceptibility (having subtracted the contribution to the magnetization arising from spin canting).
Journal ArticleDOI
Tuning spin-spin coupling in quinonoid-bridged dicopper(II) complexes through rational bridge variation.
David Schweinfurth,Marat M. Khusniyarov,Denis Bubrin,Stephan Hohloch,Cheng-Yong Su,Biprajit Sarkar +5 more
TL;DR: The results demonstrate how bridge-mediated spin-spin coupling in quinone-bridged metal complexes can be strongly tuned by a rational design of the bridging ligand employing the [O] for [NR] isoelectronic analogy.
Journal ArticleDOI
Trinuclear Terpyridine Frustrated Spin System with a MnIV3O4 Core: Synthesis, Physical Characterization, and Quantum Chemical Modeling of Its Magnetic Properties
Carole Baffert,Maylis Orio,Maylis Orio,Dimitrios A. Pantazis,Dimitrios A. Pantazis,Carole Duboc,Allan G. Blackman,Geneviève Blondin,Frank Neese,Frank Neese,Alain Deronzier,Marie-Noëlle Collomb +11 more
TL;DR: Density functional theory calculations based on the broken symmetry approach reproduce the magnetic properties of 5 very well, thus confirming the capability of this quantum chemical method for predicting the magnetic behavior of clusters involving more than two metal ions.
Journal ArticleDOI
Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives.
Luis Serrano-Andrés,Aggelos Avramopoulos,Jiabo Li,Pierre Labéguerie,Didier Bégué,Vladimir Kellö,Manthos G. Papadopoulos +6 more
TL;DR: This work discusses how the diradicaloid character (DC) of Ni(SCH)(4) significantly affects its NLO properties, and how the quasidegeneracy of the two lowest-energy singlet states, the clear DC nature of the former, and the very large number of low-lying states enhance the N LO properties values.
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.