Course for international guest/part time students

Faculty

Faculty of Science

Organization

TTK Department of Physical Chemistry

Code

estructk20em

Title

Theory of Electronic Structure

Usual semester

Autumn

Published semester

2025/26/2, 2026/27/1

ECTS

4

Language

en

Learning outcomes

Knowledge: Based basic terms of quantum mechanics, the students should understand the basic terms about the structure of atoms and molecules, origin of chemical bonding, as well as the theoretical ground of spectroscopy. Abilities: Based on the theory, the student should be able to critically evaluate models used in chemistry, understand their relations, and acknowledge their limits. Attitudes: Focus is on relations, less on rigorous mathematics. Autonomy and responsibility: Critical evaluation of models.

Course content

Introduction to mathematics of quantum mechanics Basic terms of quantum mechanics, principles, simple models. Quantum mechanical description of hydrogen atom. Electronic structure of many electron atoms within the independent particle approximation. Born-Oppenheimer approximation, origin of chemical bond using the H2+ system. Electronic structure of molecules: molecular orbital (MO) and Valence Bond (VB) theories. Application of the Hückel theory for molecules with pi bonds. Electronic structure of transition metal complexes: crystal field and ligand field theories. Basic theory of spectroscopy: rotation, vibration, VUV, as well as NMR and ESR spectroscopies.

Assessment method

Exam and evalution of homeworks

Bibliography

- Peter Atkins, Julio de Paula, and Ronald Friedman: Physical Chemistry: Quanta, Matter, and Change, Second Edition, Oxford University Press, 2013. -  Thomas Engel and Philip Ried: Physical Chemistry: Quantum Chemistry and Spectroscopy, 4th edition, Pearson, 2019

Programmes of the course