Quantum Chemistry

Code

Course teacher

Associate teachers

Status of the course

Course objectives

Introducing the students to the principles of quantum theory and application of this theory to the topics of chemistry. Establishment of modern methodologies for the theoretical study of the structure and spectra of atoms and molecules, molecular dynamics and molecular interactions.

Course enrolment requirements and entry competences required for the course

none

Learning outcomes expected at the level of the course (4 to 10 learning outcomes)

- Understanding of the basic principles of quantum chemistry and its role in modern chemical research
- Knowledge of and ability to apply mathematical methods used in quantum chemistry
- Extended theoretical knowledge needed to fully understand the physics of atoms and molecules
- Ability to analyze the structure of molecules and their energy states
- Mastering modern methods of quantum chemistry at the level of operational knowledge acquisition for computing structure and spectra.
- Extended and an improved knowledge and understanding of interactions between molecules, the behavior of molecules in external fields and methodological approaches to research these phenomena
- Drawing conclusions about developments related molecules based on the analysis of experimental data
- The ability of using presented models (electronic structure of organic molecules; cages, clusters, nanomaterials and crystals; studies of polymers, proteins and drugs).

Course content broken down in detail by weekly class schedule (syllabus)

Problems of the classical theory: stability and dimensions of atoms and molecules, photoelectric effect, black body radiation spectrum of the hydrogen atom, Bohr model of the atom. The old quantum theory. Quantum theory: the wave nature of particles, Schrodinger equation, spin, postulates. Particle in a box. Harmonic oscillator. Hydrogen atom, atomic orbitals. Spin. Multielectron atoms. Atomic spectra. Born-Oppenheimer approximation, Heitler-London’s approach. Molecular orbitals. Correlation diagram. Hybridization. Huckel molecular orbitals. Electronic structure of crystals. Ligand field theory. The molecular spectra. Molecular mechanics. The interaction of molecules. The molecules in external fields. Application of presented models. Prediction of molecular properties.

Format of instruction:

Student responsibilities

Optional literature (at the time of submission of study programme proposal)

W. G. Richards, J. A. Horstley, Ab initio Molecular Orbital Calculations for Chemistrc, Clarendom Press, Oxford, 1970
A. Graovac, I. Gutman, N. Trinajstić, Topological Approach to the Chemistry of Conjugated Molecules, Springer, Berlin, 1977.

Quality assurance methods that ensure the acquisition of exit competences

Quality assurance will be performed at three levels:
(1) University Level;
(2) Faculty Level by Quality Control Committee;
(3) Lecturer’s Level.

Other (as the proposer wishes to add)