Theoretical Spectroscopy

Course content

Intended learning outcome:
The students have aquired knowledge on modern methods of quantum chemistry.
They are familiar with the foundations of important methods and possess an overview of commonly used quantum-chemical methods, their implementation in scientific software, and their use in chemistry. They are able to judge the applicability and the limits of different quantum-chemical methods and to use choose suitable methods for their own research projects, to perform quantum-chemical calculations and to analyse, evaluate, and assess their results.

Lecture and Computer Lab Theoretical Spectroscopy:
Time-dependent quantum mechanics, interaction of electromagnetic radiation with molecules, basics of Hartree-Fock and density-functional theory, quan-tum-chemical calculation of spectroscopic data (Infrared and Raman spectroscopy, UV/Vis spectroscopy, ESR and NMR, simulation of spectra.