SubjectsSubjects(version: 955)
Course, academic year 2019/2020
Theoretical Chemistry - N403007
Title: Teoretická chemie
Guaranteed by: Department of Physical Chemistry (403)
Faculty: Faculty of Chemical Engineering
Actual: from 2006 to 2020
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: 30 / 30 (unknown)
Min. number of students: unlimited
State of the course: taught
Language: Czech
Teaching methods: full-time
Teaching methods: full-time
Additional information:
Guarantor: Kolafa Jiří prof. RNDr. CSc.
Slavíček Petr prof. RNDr. Bc. Ph.D.
Is interchangeable with: B403010
Examination dates   Schedule   
Annotation -
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.
Last update: Kolafa Jiří (10.11.2006)
Aim of the course -

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)

Last update: TAJ403 (25.09.2013)
Literature -

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

Last update: TAJ403 (25.09.2013)
Learning resources -

Last update: TAJ403 (27.09.2013)
Teaching methods -

Lectures, exercises, examples from different parts of chemistry

Last update: Kolafa Jiří (21.08.2013)
Syllabus -

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.

Last update: TAJ403 (25.09.2013)
Registration requirements -

Mathematics I, Physical chemistry I

Last update: Kolafa Jiří (21.08.2013)
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