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Last update: prof. doc. RNDr. Petr Bouř, CSc. (07.06.2019)
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Last update: prof. doc. RNDr. Petr Bouř, CSc. (07.06.2019)
http://hanicka.uochb.cas.cz/~bour/prednaska/skripta.pdf http://hanicka.uochb.cas.cz/~bour/prednaska/skripta2.doc Molecular Vibrational-Rotational Spectra, D. Papousek and M. R. Aliev, Elsevier, Amsterdam, 1982. Density-Functional Theory of Atoms and Molecules, R. Parr, W. Yang, OxfordUniversity Press 1989. Josef Kvasnica, Teorie elektromagnetického pole, Academia, Praha, 1985. Vibrational Optical Activity, L. D. Nafie, Wiley 2011. Malcolm H. Levitt: Spin Dynamics: Basics of Nuclear Magnetic Resonance, Wiley 2001. |
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Last update: prof. doc. RNDr. Petr Bouř, CSc. (07.06.2019)
Written test includes questions from the lecture topics (see the sylabus - basics of quantum mechanics, molecular mechanics, theory of electromagnetic radiation, perturbation calculus, probability of a transition, vibrational, Raman and UV-vis spectroscopies, simulation of the spectra using quantum-chemical programs, theory of nuclear magnetic resonance and computation of NMR spectra). |
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Last update: prof. doc. RNDr. Petr Bouř, CSc. (07.06.2019)
1. Structural and computational method in chemistry, molecular dynamics. 2. Introduction to quantum mechanics 3. Quantum chemistry(HF, DFT, LCAO) 4. Density functional theory 5. Perturbational calculus, static, MP2 6. Perturbational calculus, dynamic, transition probability, spectral intensity 7. Theory of electromagnetic radiation, Maxwell equations, interaction of ligth with molecules, polarizability 8. Nuclear magnetic resonance, vector and population model, product operators 9. NMR spectroscopic methods, spectral interpretation 10. Optical methods usech in chemistry and biology (electronic circular dichroism, vivrational absorption and circular dichroism, Raman scattering, Raman optical activity). 11. Simulation of spectral parameters by computer programs 12. Visit of a NMR/spectroscopic laboratory |