NKEK25005U Methods and Modelling in Inorganic Chemistry

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 appropriate techniques to address specific questions.
• Account for strengths and limitations of the covered physical techniques.
• Apply theory and modelling 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.

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.