The course consists of three parts of roughly the same length. The essential quantum mechanics that is required later is covered in the first part. The basic quantum mechanical principles and their applications to model systems once mentioned in the basic course are discussed in detail. Approximative tools such as the perturbation theory and the variation method are introduced.
Basic molecular spectroscopy is treated in the second part of the course. Different kinds of interaction between electromagnetic radiation and molecules are discussed which then leads to the basic principles of various optical (such as infrared and Raman) and magnetic resonance (such as NMR and ESR) spectroscopies. Time-domain spectroscopies using short pulses of radiation and applied to studies of rapid chemical dynamics are discussed. The particularly powerful nuclear magnetic resonance spectroscopy is treated in more detail in the course KD2060, NMR Spectroscopy.
Methods of quantum chemical calculations and their applications in chemistry and biochemistry are treated in the third part of the course:
• the Hartree-Fock method; theoretical background and implementation.
• Calculations of molecular properties; energies, molecular geometries, vibrational spectra and electrostatic potentials.
• Quantum chemical studies of intermolecular interactions; chemical reactivity and biological activity.
This part of the course includes two quantum-chemical calculation assignments where a modern quantum chemical software package is used for computing molecular properties and for analysing chemical problems.