Valence bond description of antiferromagnetic coupling in transition metal dimers

Journal of Chemical Physics - Tập 74 Số 10 - Trang 5737-5743 - 1981
Louis Noodleman1
1Department of Chemisty, University of Washington, Seattle, Washington 98195

Tóm tắt

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.

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