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Course: Theoretical Principles of Spectroscopies

Department/Abbreviation: KBF/TZSP

Year: 2021

Guarantee: 'prof. RNDr. Jan Nauš, CSc.'

Annotation: The goals of this course is to provide a deeper basics of some theories in spectroscopies and to derive the basic relations. The contribution of the classic theories of interaction between electromagnetic radiation and matter are explained, the Fermi golden rule for spectroscopies is derived based on quantum mechanics. The quantum mechanical description of the molecular states is based on several principles and approximations (adiabatic, Born-Oppenheimer approximation, Franck - Condon principle etc.). Both classic and quantum theory of molecular vibrations is shown and the concept of normal vibrations is explained. The effect of molecular symmetry in the spectra is demonstrated. Theoretical nature of resonance spectroscopies (NMR, EPR) is explained.

Course review:
1) Classical theory of interaction between optical radiation and matter, consequences for spectroscopies. ). General significance of Kramers-Kronig relations. 2) Quantum theory of interaction between optical radiation and matter. Selection rules in spectroscopies. Fermi golden rule. 3) Quantum mechanical description of the molecular states (adiabatic and Born-Oppenheimer approximation), classification of spectroscopies. 4) Theory of rotational and vibrational spectra. Classic and quantum theory of small vibrations. Normal vibrations. 5) Theory of electronic-vibrational absorption and luminescence spectra. Franck-Condon principle. Molecular orbitals and their presentation in spectra. 6) Theory of symmetry and the effect of symmetry on molecular spectra. 7) Relation between absorption and scattering spectroscopies. 8) The nature of dispersive and FT methods. Real spectra, discerptibility of spectral lines, the effect of instrumental function. 9) Quasiliear spectra and theory of special spectroscopies (site-selection, hole burning, spectroscopies of polarized light, CD and ORD, spectroscopy of non-linear phenomena, dielectric spectroscopy. 10) Application of theory of auto-correlation functions in spectroscopies of scattering and fluorescence. 11) Theoretical nature of the magnetic resonance spectroscopies, Bloch equations, basics of classical and quantum theory, line-splitting rules, relaxation times, mathematical basics of NMRI. Difference between NMR and EPR, anisotropic phenomena. Spectroscopy of triplet state. Interpretation of the free-radical spectra. 12) Theoretical basics of the Mössbauer spectroscopy.