The event will combine a series of lectures with practical computational sessions and laboratory visits. The lectures will address a broad range of topics related to spectroscopy and computational chemistry. The practical sessions will be focused both on fundamental pen-and-paper problems and on the use of computational tools for spectroscopic simulations and for quantum chemical calculations. Small groups of students will also be able to visit the spectroscopy laboratories of the participating Max Planck Institutes.
The school combines teaching at an advanced level on spectroscopic methods of relevance to molecular transition metal complexes, with instruction on how to employ ORCA as the quantum chemical software to compute relevant spectroscopic parameters from first principles. The students should already be familiar with the fundamentals of transition metal and coordination chemistry, spectroscopy, and quantum chemistry at an advanced undergraduate level. Familiarity with the basic working practices of computational chemistry is required.
Topics
- Introduction to Computational Chemistry
- Introduction to ORCA
- Group Theory
- Ligand Field Theory
- Optical Spectroscopy
- X-ray Spectroscopy
- Vibrational Spectroscopy
- Spin Hamiltonians
- Magnetochemistry
- EPR Spectroscopy
- MCD Spectroscopy
- Mössbauer Spectroscopy
Practical Sessions
- Using ORCA
- Vibrational Spectroscopy
- Excited States Spectroscopy
- Magnetochemistry
- Simulation of EPR Spectra
- Calculations of EPR parameters
- Mössbauer Spectroscopy
