Syllabus
1. Structural and computational method in chemistry, molecular dynamics.
2. Introduction to quantum mechanics
3. Quantum chemistry(HF, DFT, LCAO)
4. Density functional theory
5. Perturbational calculus, static, MP2
6. Perturbational calculus, dynamic, transition probability, spectral intensity
7. Theory of electromagnetic radiation, Maxwell equations, interaction of ligth with molecules, polarizability
8. Nuclear magnetic resonance, vector and population model, product operators
9. NMR spectroscopic methods, spectral interpretation
10. Optical methods usech in chemistry and biology (electronic circular dichroism, vivrational absorption and circular dichroism, Raman scattering, Raman optical activity).
11. Simulation of spectral parameters by computer programs
12. Visit of a NMR/spectroscopic laboratory
Annotation
The course offers overview of physical principles of optical and NMR spectroscopies and quantum-chemical spectral simulations. Introduction to the theoretical simulations of spectral parameters and other molecular properties will be presented, i.e., quantum and molecular mechanics.
Students will also learn how to use the modern spectroscopic method to determine molecular structure. The theoretical part will be complemented by exercises with computer.