Course detail

Quantum Chemistry

FCH-MC_KVCHAcad. year: 2024/2025

Basic conceptions of quantum mechanics, operators, wave functions end eigen values, Heisenberg´s principle of uncertainty and its impacts.

Simple quantum mechanic models (particle in one and three dimensional potential hole, harmonic oscillator, rigid rotator, hydrogen atom).

Chemical bound, Born-Oppenheimer approximation, hydrogen molecular ion, LCAO-MO approximation, hybridization and localization of bounds, VSEPR method, molecular orbitals in solids.

Language of instruction

Czech

Number of ECTS credits

6

Mode of study

Not applicable.

Guarantor

prof. RNDr. František Krčma, Ph.D.

Department

Institute of Physical and Applied Chemistry (ÚFSCH)

Entry knowledge

Basic mathematics - diferentials and integrals
Basic physics - mass point motion, electrostatic field

Rules for evaluation and completion of the course

Written test contains 7 basic quantum mechanics problems as well as the applications. The overview through whole quantum mechanics fundaments is a subject of the spoken part of examen, especially with respect to the causal connections.
Exams are spread over whole examination period based on individual student asks.
none

Aims

The course gives the basic knowledge of processes in microcosm and their reflection observable in the material structure. The second part is focused on the microcosm reflections in macroscopic systems.
Student will obtain practical knowledge necessary for the application of the quantum mechanics apparatus. He will be friendly with micro and macrosystems behaviour based on the solution of electronic strucure of the atoms and molecules solved by the quantum mechanics basic principles.

Study aids

Not applicable.

Prerequisites and corequisites

Not applicable.

Basic literature

Pelikán P., Lapčík L., Zmeškal O., Krčma F.: Fyzikální chemie, Struktura hmoty. VUTIUM Brno, Brno 2000. (CS)
Zahradník R., Polák R.: Základy kvantové chemie. SNTL, Praha 1985. (CS)

Recommended reading

Atkins P. W., Friedman R.: Molecular Quantum Mechanics. Oxford University Press, Oxford 2005. (EN)
Atkins P. W.: Physical Chemistry. Oxford University Press, Oxford 2006. (EN)

Elearning

eLearning: currently opened course

Classification of course in study plans

  • Programme NKCP_CHCHTE Master's 1 year of study, winter semester, compulsory
  • Programme NPCP_CHCHTE Master's 1 year of study, winter semester, compulsory

Type of course unit

 

Lecture

26 hod., optionally

Teacher / Lecturer

prof. RNDr. František Krčma, Ph.D.

Syllabus

1. Quantum mechanics necessity. Black body radiation. Caloric capacity of solids. Photoelectric phenomenon. Compton phenomenon. Stability of atoms and electronic spectra interpretation. Spectral lines splitting in the electric and magnetic fields.

2. Elementary basis of the quantum mechanics. Operators and their characteristic values.

3. Quantum mechanics postulates. Heisenberg principle of uncertainty.

4. Simple quantum mechanic systems. Particle in the potential hollow. Tunnel effect.

5. Linear harmonic oscillator.

6. Spherical coordinate system. Rigid rotator.

7. Hydrogen atom.

8. Moment of movement in the quantum mechanics and its properties.

9. Orbital and spin moments. Combining of the moments.

10. Electronic structure of atoms. Many particle problem in quantum mechanics. Permutation operators. Slater determinant. Pauli's exclusion principle. Electronic configuration of atoms and atomic terms.

11. Chemical bound. H2+ molecular ion. Heilter-London model of H2 molecule.

12. Born-Oppenheimer approximation. Molecular orbitals. LCAO MO approximation. Localized and delocalized molecular orbitals. Hybridization.

13. VSEPR method and molecular geometry. Crystal field theory. Chemical bound in solids. Semi empiric methods of molecular orbitals.

Guided consultation in combined form of studies

26 hod., optionally

Teacher / Lecturer

prof. RNDr. František Krčma, Ph.D.

Seminar

26 hod., compulsory

Teacher / Lecturer

prof. RNDr. František Krčma, Ph.D.
Ing. Tomáš Vozár

Elearning

eLearning: currently opened course