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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Density functional theory for transition metals and transition metal chemistry
TL;DR: In this article, the authors introduce density functional theory and review recent progress in its application to transition metal chemistry, including local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and solids.
Journal ArticleDOI
Magnetism of lanthanides in molecular materials with transition-metal ions and organic radicals.
Journal ArticleDOI
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
Francesco Aquilante,Jochen Autschbach,Rebecca K. Carlson,Liviu F. Chibotaru,Mickaël G. Delcey,Luca De Vico,Ignacio Fdez. Galván,Nicolas Ferré,Luis Manuel Frutos,Laura Gagliardi,Marco Garavelli,Angelo Giussani,Chad E. Hoyer,Giovanni Li Manni,Hans Lischka,Dongxia Ma,Per-Åke Malmqvist,Thomas Müller,Artur Nenov,Massimo Olivucci,Thomas Bondo Pedersen,Daoling Peng,Felix Plasser,Ben Pritchard,Markus Reiher,Ivan Rivalta,Igor Schapiro,Igor Schapiro,Javier Segarra-Martí,Michael Stenrup,Donald G. Truhlar,Liviu Ungur,Alessio Valentini,Steven Vancoillie,Valera Veryazov,Victor P. Vysotskiy,Oliver Weingart,Felipe Zapata,Roland Lindh +38 more
TL;DR: The report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm.
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Density functional theory
TL;DR: An overview of the properties that can be calculated with DFT, such as geometries, energies, reaction mechanisms, and spectroscopic properties, is provided.
Journal ArticleDOI
Ligand spin polarization and antiferromagnetic coupling in transition metal dimers
TL;DR: In this paper, it was shown that spin polarized determinants for an antiferromagnetic transition metal dimer and spin projected states obtained from them contribute to the Heisenberg coupling constant J describing a ladder of spin states.
References
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Journal ArticleDOI
Quantum Theory of Molecules and Solids Vol. 4: The Self‐Consistent Field for Molecules and Solids
John C. Slater,James C. Phillips +1 more
Book
Intermediate Quantum Mechanics
Hans A. Bethe,Roman Jackiw +1 more
TL;DR: Theoretical results from elementary quantum mechanics are found in this paper, where the authors discuss the classical limit of the quantum limit of Inelastic scattering and its application in quantum mechanics.
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The Xα valence bond theory of weak electronic coupling. Application to the low‐lying states of Mo2Cl84−
Louis Noodleman,Joe G. Norman +1 more
TL;DR: In this article, the authors introduced valence bond (VB) concepts into Xα theory and showed that the resulting Xα-VB model yields energy states which either are pure multiplets or can be combined by straightforward projection.