SubjectsSubjects(version: 949)
Course, academic year 2021/2022
Theoretical Chemistry - B403010
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: unlimited / unlimited (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Teaching methods: full-time
For type:  
Additional information:
Note: course can be enrolled in outside the study plan
enabled for web enrollment
Guarantor: Slavíček Petr prof. RNDr. Bc. Ph.D.
Interchangeability : N403007
This subject contains the following additional online materials
Annotation -
Last update: Pátková Vlasta (15.01.2018)
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: Pátková Vlasta (15.01.2018)

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: Pátková Vlasta (15.01.2018)

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: Pátková Vlasta (15.01.2018)

Teaching methods -
Last update: Pátková Vlasta (15.01.2018)

Lectures, exercises, examples from different parts of chemistry

Syllabus -
Last update: Pátková Vlasta (15.01.2018)

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: Pátková Vlasta (15.01.2018)

Mathematics I, Physical chemistry I

Course completion requirements -
Last update: Řehák Karel doc. Ing. CSc. (02.03.2018)

Acquiring credit (meeting the minimum requirements of the computational part)

Oral exam

Teaching methods
Activity Credits Hours
Konzultace s vyučujícími 0.5 14
Účast na přednáškách 1.5 42
Příprava na přednášky, semináře, laboratoře, exkurzi nebo praxi 1 28
Příprava na zkoušku a její absolvování 1.5 42
Účast na seminářích 0.5 14
5 / 5 140 / 140