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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Ambient conversion of CO 2 to hydrocarbons by biogenic and synthetic [Fe 4 S 4 ] clusters
Martin T. Stiebritz,Caleb J. Hiller,Nathaniel S. Sickerman,Chi Chung Lee,Kazuki Tanifuji,Yasuhiro Ohki,Yilin Hu +6 more
TL;DR: In this article, it was shown that the Fe protein of Methanosarcina acetivorans can reduce CO2 and CO to hydrocarbons under ambient conditions, and that this reactivity is inherent to [Fe4S4] clusters.
Journal ArticleDOI
Electronic structure of face- and edge-shared bioctahedral systems : A comparison of M2Cl93- and M2Cl104-, M = Cr, Mo, W
TL;DR: In this article, the potential energy curves for the edge-shared bimetallic systems, M2Cl104- (M = Cr, Mo, W), were analyzed using approximate density functional theory.
Journal ArticleDOI
Carbon Dioxide Promoted H+ Reduction Using a Bis(imino)pyridine Manganese Electrocatalyst
Tufan K. Mukhopadhyay,Nicholas L. MacLean,Lu Gan,Daniel C. Ashley,Thomas L. Groy,Mu-Hyun Baik,Anne K. Jones,Ryan J. Trovitch +7 more
TL;DR: Electrochemical experiments indicate that CO2 promotes 1-mediated H2 production by lowering apparent pH and care must be taken when evaluating Mn complexes for electrocatalytic CO2 reduction.
Journal ArticleDOI
Constrained active space unrestricted mean-field methods for controlling spin-contamination.
TL;DR: The constrained UHF (CUHF) method greatly benefits from a controlled broken-symmetry effect while avoiding the massive spin contamination of traditional UHF and can be readily used in spin density functional theory with similar favorable effects.
Journal ArticleDOI
Enhanced second harmonic generation on passing from a mono- to a dicopper(II) bis(salicylaldiminato) schiff base complex.
Frédéric Averseng,Pascal G. Lacroix,Isabelle Malfant,Nicolas Périssé,Christine Lepetit,Keitaro Nakatani +5 more
TL;DR: A new ligand (H2LOH) obtained from the Schiff base condensation of 4-(diethylamino)salicylaldehyde with 1,3-diamino-2-propanol is reported, which yields two different copper(II) complexes: CuLOH and Cu2LO(AcO).
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.