Based on simple concepts of quantum mechanics, the students should understand the basic terms about the electronic structure of atoms and molecules, origin of chemical bonding, as well as the theoretical foundation of spectroscopy.
1. Introduction to mathematics of quantum mechanics
2. Basic terms of quantum mechanics, principles, simple models.
3. Quantum mechanical description of hydrogen atom.
4. Electronic structure of many electron atoms.
5. Symmetry in quantum mechanics.
6. Electronic structure of molecules: Born-Oppenheimer approximation, origin of chemical bond. molecular orbital (MO) and Valence Bond (VB) theories, diatomic molecules and water; Hückel theory for molecules with pi bonds, crystal field and ligand field theories.
7. Methods of computational chemistry: Hartree-Fock, DFT, basics of correlated methods.
8. Selected applications of computational chemistry.
Based on the material of this course, the student should be able to critically evaluate models used in chemistry, understand their relations, acknowledge their limits and perform computational chemistry calculations.
– 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
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