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The study subject "Introduction to Molecular Physical Chemistry and Symmetry" is focused on basic principles and ideas of molecular quantum mechanics. The understanding of its basic concepts, thoughts, intellections and perceptions is strongly accented in comparison to detailed mathematical description. The principal attention is devoted to the mutual relations between the stationary states and particle localization, the wave packet and particle movement, the tunnel phenomenon and uniqueness . The attention is also devoted to the uncertainty concept, spin of particles, angular momentum in the quantum mechanics as well as to the basic quantum mechanical systems. The part of this course is dedicated to the molecular symmetry groups (point as well as permutation - inversion groups), their representations and applications. Selected quantum chemistry methods are introduced as well as fundaments of vibrational and rotational spectroscopy. Finally, some lectures are devoted to weak molecular interactions, to molecular partition functions and is formulated a relationship between the classical thermodynamics and the molecular quantum mechanics.
Last update: Pátková Vlasta (05.01.2018)
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R: P. W. Atkins and R.Friedman: Molecular quantum mechanics (4. edition), Oxford University press, Oxford 2007, ISBN 978-0-19-92498-7 R: W. Demtroeder:Molecular Physics,Wiley-VCh,2005, Weinheim, ISBN 3-527-40566-6 R: P.R. Bunker, P. Jensen: Fundamentals of Molecular Symmetry, IOP Publishing, 2004, ISBN 0750309415 A: P. W. Atkins: Physical Chemistry, Oxford University press, 2006, ISBN 1-4292-3127-0 Last update: Pátková Vlasta (05.01.2018)
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1. Micro and macro world / classical and quantum mechanics. Challenges and discovers of science at the turn of 19th and 20th century. 2. Planck, Ritz, Einstein, Bohr, deBroglie, Heisenberg, Schrodinger, principles and postulates of quantum mechanics 3. Free particle and particle in potential well, quantum levels. Multidimensional well and quantum degeneration. The wave packet. 4. Tunnel effect, harmonic oscillator, diatomic molecule and Morsey oscillator, dissociation constants of molecules. 5. Point and permutation inversion groups. Representations of the groups. 6. Reducible and irreducible representation, practical calculations. Direct sum and product of irreducible representations. 7. Characters of the representation. Symmetry application. 8. Symmetry and the Pauli principle. Spin statistics weights. 9. Boltzmano statistic, quantum statistics 10. Movement moment in quantum mechanics and spin, rotation of molecules, electron at his orbit, hydrogen atom. 11. Multielectron atoms, periodic system. Electron configuration, Hund rules. From quantum mechanics to chemistry. Born, Oppenheimer and other simplifications. 12. Quantum chemistry, basics of chemical bond, bonding and anti-bonding orbitals. 13. Molecule bond strength, inter-molecular forces. 14. Movement of nuclei, rotation, vibration, molecular spectra, molecule partition function. Thermodynamics and molecular quantum mechanics. Equilibrium constants
Last update: Pátková Vlasta (05.01.2018)
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Electronic presentations and textbooks are provided to students during tutorial. Last update: Pátková Vlasta (05.01.2018)
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Students obtain a basic knowledge of molecular quantum mechanics (QM) and molecular symmetry groups, especially; they should understand the basic difference between the QM and classical mechanics and the difference between their diverse insights to description of the nature. The diverse views are discussed above all in context with the concepts as stationary states, localization and delocalization particles (mass), wavefunctions, eigenvalues, wave packet, Pauli principle, the Franck-Condon phenomenon, space degeneracy, partition functions, weak and hyperfine interaction etc. Last update: Pátková Vlasta (05.01.2018)
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Mathematics I, Physics I, Physical Chemistry I Last update: Pátková Vlasta (05.01.2018)
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| Teaching methods | ||||
| Activity | Credits | Hours | ||
| Účast na přednáškách | 1 | 28 | ||
| Příprava na přednášky, semináře, laboratoře, exkurzi nebo praxi | 1 | 28 | ||
| Příprava na zkoušku a její absolvování | 1.5 | 42 | ||
| Účast na seminářích | 0.5 | 14 | ||
| 4 / 4 | 112 / 112 | |||
| Coursework assessment | |
| Form | Significance |
| Regular attendance | 20 |
| Oral examination | 80 |