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
Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations
TL;DR: This work re-examines the problem of the broken-symmetry Density-Functional Theory (DFT) solutions in diradical systems and proposes an approximate and convenient formula, which uses the expectation values of S(2) of the Ms = 0 solutions before and after core polarization.
Journal ArticleDOI
DFT and metal-metal bonding: a dys-functional treatment for multiply charged complexes?
Simon Petrie,Robert Stranger +1 more
TL;DR: VWN+B-LYP is the preferred method for structural characterization of triply or more highly charged dinuclear complexes, while orthodox approaches such as PBE perform best for neutral or mildly charged complexes.
Journal ArticleDOI
Structure and thermochemistry of Fe2S2???/0/+ gas phase clusters and their fragments. B3LYP calculations
Olaf Hübner,Joachim Sauer +1 more
TL;DR: In this paper, the structure and relative energies of different isomers and different electronic states of Fe2S2−/0/+/2+, FeS−/ 0/2+, FeS+/0/1+, S2−−/1−/2−, S−/3−/4−/5−/6−/7−/8−/9−/10−/11−/12−/13−/14−/15−/16−/17−/18−/19−/20−/21
Journal ArticleDOI
Electronic ground states of the V2O4+/0/- species from multireference correlation and density functional studies.
TL;DR: The molecular and electronic structures of the V2O4+/0/- species are examined by multireference averaged coupled-pair functional (MR-ACPF) and density functional B3LYP calculations and new conformers have been found.
Journal ArticleDOI
End-On Azido-Bridged Copper Dimers: Spin Population Analysis and Spin Polarization Effect as Exhibited by Valence-Bond/Broken Symmetry, Density Functional Methods
TL;DR: In this article, the authors defined the quantity ΔP2(Cu), the difference of copper squared spin populations as calculated for the high-spin (i.e., triplet) and broken symmetry spin states.
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.