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Spin-orbit coupling in transition metal systems: a study of octahedral Ni(II)
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry, Physical Chemistry.
1992 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The effects induced by spin-orbit coupling on the electronic states of Ni(II) complexes are studied with ab-initio and crystal field calculations.

The ab-initio calculations are performed in two steps, to separate the coulomb and the spin-orbit effects. The first step is an ordinary Cl calculation which provides excited states that are spin eigenfunctions. The second step is a spin-orbit coupled Cl of a selection of the previously created states. The spin-orbit coupling is described by an effective one-electron operator. Double group symmetry is used throughout to facilitate the analysis, and the experimental comparisons, of the spin-orbit states and the matrix elements.

The method is applied, and compared with experiments, on cubic Oh and orthorhombic Ö2h NiFg-. For the cubic form the calculated excited states are in excellent agreement. For the orthorhombic form comparison of the spin-orbit splitting, or zero field splitting, of the ground state shows that the calculated states are in correct order but a factor of two larger than the experimental energies.

To investigate the dependence of the zero-field splitting on the degree of distortion from octahedral symmetry and the type of ligand, a series of calculations with different ligands at different distances is performed.

Finally the possibility to parametrize the zero-field splitting as a function of the normal coordinate modes in octahedral symmetry is explored with crystal field and ab-initio calculations. The parameters for a generally distorted NiF4/6 complex are given and it is shown that crystal field calculations can be made to reproduce the ab-initio results at the expense of different scalings for the radial and the curvilinear modes.

Place, publisher, year, edition, pages
Stockholm: Stockholm University, 1992. , p. 39
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:su:diva-166049Libris ID: 7609004ISBN: 91-7146-984-2 (print)OAI: oai:DiVA.org:su-166049DiVA, id: diva2:1288116
Public defence
1992-03-12, Hörsal G, Biologihusen, Frescati, Stockholm, 10:00
Note

Härtill 4 uppsatser

Available from: 2019-02-12 Created: 2019-02-12 Last updated: 2019-02-12Bibliographically approved

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