SubjectsSubjects(version: 949)
Course, academic year 2023/2024
Theoretical Chemistry - N403007
Title: Teoretická chemie
Guaranteed by: Department of Physical Chemistry (403)
Faculty: Faculty of Chemical Engineering
Actual: from 2021
Semester: summer
Points: summer s.:5
E-Credits: summer s.:5
Examination process: summer s.:
Hours per week, examination: summer s.:3/1, C+Ex [HT]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Teaching methods: full-time
For type:  
Additional information:
Guarantor: Kolafa Jiří prof. RNDr. CSc.
Slavíček Petr prof. RNDr. Bc. Ph.D.
Is interchangeable with: B403010
Examination dates   Schedule   
Annotation -
Last update: Kolafa Jiří prof. RNDr. CSc. (10.11.2006)
Introduction to modern particle-based methods of theoretical (computational) chemistry. The course covers basics od quantum chemistry, spectroscopy, statistical thermodynamics, kinetic theory, theory of chemical reactions, and molecular modeling and simulations.
Aim of the course -
Last update: TAJ403 (25.09.2013)

Students will be able to:

Understand the basic concepts of quantum mechanics

Solve simple quantum-mechanical problems with chemical applications (particle in a box, the angular momentum)

Taking advantage of quantum chemical methods to the study of atoms and molecules

Understand the basic principles of statistical thermodynamics

Solve simple statistical-thermodynamical tasks in chemical applications (gas-phase reaction)

Literature -
Last update: TAJ403 (25.09.2013)

R: Atkins P.W., de Paula J., Physical Chemistry, Oxford University Press, 2010, 9780199543373

R: Simons J., An Introduction to Theoretical Chemistry, Cambridge University Press, 2003, 0521823609

Learning resources -
Last update: TAJ403 (27.09.2013)

Teaching methods -
Last update: Kolafa Jiří prof. RNDr. CSc. (21.08.2013)

Lectures, exercises, examples from different parts of chemistry

Syllabus -
Last update: TAJ403 (25.09.2013)

1. From electrons and nuclei to molecules to bulk phase: classical mechanics, quantum mechanics, and statistical mechanics.

2. Schrödinger equation and the solution for a particle in a box: electron structure of polyenes and solids, tunneling.

3. The origin of the chemical bond: electronic structure of atoms, Schrödinger equation for molecules and its solution.

4. Structure of many-atom molecules and computational quantum chemistry: hybridization, Hückel method, ligand field, weak intermolecular interactions, potential energy surface, molecular symmetry.

5. Watching molecules I: absorption and emission of radiation, rotational, IR, and Raman spectra, NMR, diffraction.

6. Watching molecules II: electron spectroscopy, photochemistry, lasers.

7. Electric, magnetic, and optical properties of molecules, intermolecular forces and molecular models.

8. Principles of statistical thermodynamics I: ensembles, probability, Boltzmann distribution, mean values.

9. Principles of statistical thermodynamics II: entropy and the partition function.

10. Ideal gas: first-principle calculation of thermodynamic functions.

11. Liquids and dense gases: virial expansion, structure and correlation functions.

12. Kinetic theory of gases.

13. Theory of chemical reactions: traveling on the potential energy surface, collision theory, transition state theory. Reaction mechanisms.

14. Molecular simulations: Monte Carlo and molecular dynamics methods.

Registration requirements -
Last update: Kolafa Jiří prof. RNDr. CSc. (21.08.2013)

Mathematics I, Physical chemistry I

Teaching methods
Activity Credits Hours
Účast na přednáškách 1.5 42
Příprava na přednášky, semináře, laboratoře, exkurzi nebo praxi 1 28
Příprava na zkoušku a její absolvování 2 56
Účast na seminářích 0.5 14
5 / 5 140 / 140
Coursework assessment
Form Significance
Regular attendance 10
Continuous assessment of study performance and course -credit tests 40
Oral examination 50