NKEK15003U Methods and Modelling in Inorganic Chemistry
MSc Programme in Chemistry
Physical characterization methods in inorganic chemistry: The most important physical characterization methods employed in inorganic chemistry are described and discussed. This includes techniques which require large scale facilities such as XAS, XMCD, RIXS, EXAFS, and neutron spectroscopy. Also absorption-, fluorescence-, EPR-spectroscopy and magnetism is covered.
Theoretical modeling of electronic structure of inorganic compounds: Basic theoretical models for interpretation of physical data are covered. This includes introductory ligand-field theory, the spin-Hamiltonian formalism, DFT applied to coordination compounds, and modeling of magnetic data.
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.
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.
Ligand fields, crystal field theory, the Anfgular Overlap Model, interelectronic repulsion, spin-orbit coupling, magnetic susceptibility, DFT, KS-orbitals.
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.
See course website (Absalon)
- 15 ECTS
- Type of assessment
- Written assignment, 1 weekWritten, individual assignments
- All aids allowed
- Marking scale
- passed/not passed
- Censorship form
- External censorship
Same as ordinary exam
Criteria for exam assesment
Mastership of the course objectives demonstrated by practical application of the methods and models covered in the course to problem solving.
- Course Preparation
- Exam Preparation