Methods and Modelling in Inorganic Chemistry

Competences

The student can account for the physical techniques employed in characterization of inorganic systems.

The student understands the model structure of and underlying assumptions upon which the applied theory is built.

Knowledge
The student knows of the concepts:
Spectroscopies at widely different energy scales: EPR, Mossbauer, XAS, XMCD, RIXS, MCD, INS.

Structural methods in inorganic chemistry: EXAFS, X-ray diffraction, neutron diffraction.

Hyperfine interactions

Ligand fields, crystal field theory, the Anfgular Overlap Model, interelectronic repulsion, spin-orbit coupling, magnetic susceptibility, DFT, KS-orbitals.

Skills
The student is able to:

- identify the most appropiate techniques to address specific questions.

- account for strengths and limitations of the covered physical techniques.

- apply theory and modeling of data to simple problems concerning electronic structure of d- and f-electron systems.

- perform and interpret simple DFT computations for transition metal systems.

- account for the concept of real and complex orbitals.

- transform between different one-electron function bases.

- set-up a ligand field model for real chemical systems.

- explain and parametrize d-d electronic spectra.

- account for the effects of spin-orbit coupling on energies and eigenfunctions for d-electron systems.

- use ligand field theory to explain in a simplified way the magnetic properties of transition metal compounds.

- employ the spin-Hamiltonian formalism.