Lecturer(s)


Sudolská Mária, RNDr. Ph.D.

Otyepka Michal, prof. RNDr. Ph.D.

Course content

The lectures form a logical set that respects the emergence and development of the quantum mechanics and its current applications. The first part ends with the description of the applications of Newton mechanics principles and molecular dynamics. The second part gives the obligatory introduction in to the molecular spectroscopy methods. The lectures provide the students with a general view of the development and current knowledge on electronic structures and molecular structures. The acquired knowledge should be useful in the future decades, respectively. The discussed topics have been chosen so as to be supplementary to the other lectures on chemistry and to show interlinks between chemistry and other study programmes. The course is designated not only for the students of chemistry, but also for the students of biology, physics, biochemistry. 1. Blackbody radiation, photoelectric effect, particles and waves, uncertainity principle, atomic spectra 2. Formalism of quantum mechanics, operators, Schrödinger equation 3. Particle in an one dimensional well 4. Hydrogen atom, atomic orbital 5. Molecular ion of hydrogen, chemical bond as an overlap of AOs 6. VB theory, MO theory, variational principle, oneelectron approximation, selfconsistent field (SCF), HartreeFock (HF) method, Hückel method 7. Electron correlation, perturbation methods, MollerPleset method (MPn), CI, CC 8. Potential energy hypersurface, reaction of molecules, Eyring theory 9. Intermolecular interactions 10. Molecular mechanics (MM), classical molecular dynamics (MD) 11. Hybrid methods QM/MM, enzyme catalysis 12. Rotation and vibration spectra 13. Electronic spektroscopy 14. Excitations, monomolecular and bimolecular relaxation processes, Jablonski diagram, photochemistry

Learning activities and teaching methods

Monologic Lecture(Interpretation, Training)
 Preparation for the Exam
 120 hours per semester

Learning outcomes

This course deals with the development of ideas about atomic and molecular structure in terms of quantum mechanics and quantum chemistry.
ability to describe the structure of atoms and molecules following wave mechanics

Prerequisites

unspecified

Assessment methods and criteria

Oral exam
Students sitting the examinations should be able to discuss two chosen questions.

Recommended literature


Havlas, Z.:. (1997). Metody a aplikace teoretické chemie, ÚOCHB. UOCHB Praha.

Lasovský, J. (1985). Chemická struktura I, skriptum UP Olomouc. Olomouc.

Lasovský, J.:. (1985). Chemická struktura II, skriptum UP Olomouc. Olomouc.

Leach ,A.R.:. (1996). Molecular Modelling,Principles and Applications. Singapore.

Moore, W. J.:. (1981). Fyzikální chemie,. SNTL Praha.

Otyepka, M. (2010). Struktura atomů a molekul. Olomouc.

Polák, R., Zahradník R.:. (2000). Kvantová chemie. Academia, Praha.

Skála, L.:. (1994). Kvantová teorie molekul. Karolinum, Praha.
