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Lecturer(s)
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Erben Milan, doc. Ing. Ph.D.
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Černošek Zdeněk, prof. Ing. CSc.
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Holubová Jana, doc. RNDr. Ph.D.
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Vrána Jan, Ing. Ph.D.
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Course content
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Week 1: Introduction to vibrational spectroscopy. Diatomic molecules. Influence of mass on wavenumber of vibration. Influence of force constant on wavenumber. Linear harmonic oscillator. Anharmonic vibrations. Harmonic oscillator selection rules. Symmetry selection rule. Week 2: Polyatomic molecules. Triatomic molecules. Combination bands. Vibrational representation. Algorithm for determining the vibrational representation for each N-atom molecule. Depolarization factor. Week 3: Assignment of fundamental vibrations, fundamental vibrational symmetry, absorption band shape. Vibration spectra of solids, liquids and gases. Correlation table. Week 4: Experimental technique for measuring infrared spectra (transmission, reflection, ATR). Appearance spectra depending on the technique used and the state of the sample. Rotational-vibrational structure IR bands of gases. Measurement of IR and Raman spectra, interpretation and analysis (practice exercises). Isotopic effect. Assignment of characteristic vibrations, spectral database searches. Week 5: Electronic spectroscopy. One-electron system-spectrum of a hydrogen atom. Significance of quantum numbers in single and multielectron systems. Spectra of multielectron atoms. Terms. Symbols and term determination. Three-electron system. Week 6: Equivalence of electrons and holes. Total term degeneration. Franck-Condon parameters. Line intensity, spin selection rule. Determination of the term of the basic state, Hund's rule. Racah parameters. Week 7: Interpretation of electron spectrum molecules. Electronic spectra of complexes. Interligand transitions. CT bands. Electronic d-d transitions, Tanabe-Sugan diagrams. (ligand field in different symmetries - cleavage of d-orbitals) Week 8: Experimental techniques for measuring of electronic spectra in the UV-Vis-NIR region. Electronic spectra of Oh and Td particles, determination of 10Dq and B from experimental data. Week 9: Calorimetric and thermoanalytical methods, theoretical basis. Week 10: Calorimetric and thermoanalytical methods, laboratory exercises. Week 11: Electron paramagnetic resonance, theory, laboratory exercises. Week 12: Solid state NMR spectroscopy, theoretical basis, laboratory exercises. Week 13: Magnetic susceptibility, types of magnetic behavior, magnetic moment, Bohr magneton, spin-only formula, orbital contribution. Methods of measurement (Gouy and Evans balances, Evans method of NMR spectroscopy, SQUID). Measurement of magnetic susceptibility of selected compounds, determination of the number of unpaired electrons and the oxidation state of the central atom (practical exercises) Week 14: Final written exam.
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Learning activities and teaching methods
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Monologic (reading, lecture, briefing), Laboratory work
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Learning outcomes
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The course "Methods of studying the structure of substances I" introduces students to the basic methods for studying of the structure of such substances. These are infrared and Raman spectroscopy, electronic spectroscopy in the UV-VIS-NIR region, selected methods based on the interaction of matter with magnetic field (magnetochemistry, ESR, solid-state NMR) and thermal analysis. For each method, students are introduced to the theoretical basis of the experimental technique and then followed by practical exercises.
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Prerequisites
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unspecified
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Assessment methods and criteria
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Written examination
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Recommended literature
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Harris, Daniel C. Symmetry and spectroscopy : an introduction to vibrational and electronic spectroscopy. New York: Dover Publications, 1989. ISBN 978-0-486-66144-5.
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Horák, Milan. Infračervená spektra a struktura molekul : použití vibrační spektroskopie při určování struktury molekul. Praha: Academia, 1976.
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J. Fišer. Úvod do molekulové symetrie. Praha, 1980.
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Kolektiv autorů. Metody charakterizace materiálů. Pardubice: Univerzita Pardubice, 2012. ISBN 978-80-7395-521-2.
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Nakamoto, Kazuo. Infrared and Raman spectra of inorganic and coordination compounds.. Hoboken: John Wiley & Sons, 2009. ISBN 978-0-471-74339-2.
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