Course detail
Quantum Chemistry
FCH-MA_KVCHAcad. year: 2022/2023
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
Number of ECTS credits
Mode of study
Guarantor
Offered to foreign students
Learning outcomes of the course unit
Prerequisites
Basic physics - mass point motion, electrostatic field
Co-requisites
Planned learning activities and teaching methods
Assesment methods and criteria linked to learning outcomes
Exams are spread over whole examination period based on individual student asks.
Course curriculum
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.
Work placements
Aims
Specification of controlled education, way of implementation and compensation for absences
Recommended optional programme components
Prerequisites and corequisites
Basic literature
Atkins P. W.: Physical Chemistry. Oxford University Press, Oxford 2006. (EN)
Recommended reading
Elearning
Classification of course in study plans
- Programme NPAP_ENVI Master's 1 year of study, winter semester, compulsory
Type of course unit
Guided consultation in combined form of studies
Teacher / Lecturer
Elearning