SubjectsSubjects(version: 956)
Course, academic year 2023/2024

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Molecular Spectroscopy - AM402005
Title: Molecular Spectroscopy
Guaranteed by: Department of Analytical Chemistry (402)
Faculty: Faculty of Chemical Engineering
Actual: from 2023
Semester: summer
Points: summer s.:4
E-Credits: summer s.:4
Examination process: summer s.:
Hours per week, examination: summer s.:2/1, Ex [HT]
Capacity: unlimited / unlimited (unknown)
Min. number of students: unlimited
State of the course: taught
Language: English
Teaching methods: full-time
Teaching methods: full-time
Note: course can be enrolled in outside the study plan
enabled for web enrollment
Guarantor: Urban Štěpán prof. RNDr. CSc.
Interchangeability : S402015
Is interchangeable with: M402005
Annotation -
Molecular spectroscopy course provides an overview of basic molecular spectroscopy methods. Quantitative analysis is based on the Lambert – Beer law that is derived from the radiation transfer equation. This derivation makes possible an evaluation of the Lambert – Beer law accuracy in boundary cases and discussion of limitations of its relevance. The molecular spectroscopy methods are presented using uniform theoretical principles. The Born–Oppenheimer approximation (BOA) is the starting point since allows a decomposition of the problem (Schrodinger Equation) to electron and nuclear parts. The nuclear part is solved partly from point of view of the rigid (and semirigid) rotor providing a quantum mechanical frame for the rotational spectroscopy, partly as nuclear vibrations. These vibrations are solved using harmonic (anharmonic, Morse) oscillators whereas the main attention is paid to so called “normal vibration coordinations” that the make straightforward solution of vibrational spectra of polyatomic molecules possible. Electronic spectroscopy that is on the other side of BOA , is described in terms of quantum chemistry molecular orbitals. A special attention is also paid to photoelectron spectroscopy methods (UPS, XPS, ESCA) as well as to NMR principles that is on opposite side of spectra. In frame of the molecular spectroscopy course, rudiments of experimental technics (absorption, emission, scattering) as well as advanced spectroscopic methods (using tunable monochromatic sources, FT technics, nonlinear spectroscopy etc.) will be described. An integral part of spectroscopy education is, of course, molecular symmetry, group theory and their excellent applications in molecular spectroscopy.
Last update: Urban Štěpán (31.07.2019)
Aim of the course -

Students will be able:

To describe and to explain the principles of the molecular spectroscopy methods on the basis of quantum mechanics and chemistry.

To discuss the applications and validity of Lambert-Beerova law with regard to the basic physical principles.

To apply the basic principles of group theory in spectroscopy.

To describe applications of molecular spectroscopy in research and in analytical chemistry including methods for long-distance detections of molecules.

Last update: Urban Štěpán (31.07.2019)
Literature -

Z: Modern Spectroscopy, J. Michael Hollas, J. Wiley&Sons, Ltd 2004, Chichester, England, ISBN 0 470 84416 7

Z:Handbook of Spectroscopy, Editor(s): Prof. Dr. Guenter Gauglitz, Prof. Dr. Tuan Vo-Dinh, Wiley-VCH 2003, Print ISBN: 9783527297825 Online ISBN: 9783527602308 DOI: 10.1002/3527602305

D:Frontiers of Molecular Spectroscopy, Edited by: Jaan Laane, Elsevier 2008, ISBN 9780444531759,

Last update: Urban Štěpán (31.07.2019)
Learning resources -

Materials in electronic form are available.

Last update: Urban Štěpán (31.07.2019)
Syllabus -

1. Introduction. Population of quantum states. Einstein theory of spectral transitions. Planck law.

2. Radiation transfer equation and its special cases. Theoretical principles of quantitative analysis.

3. Basic principles of experimental spectroscopy.

4. Radiation sources, detectors, optical materials and other elements of spectroscopy instruments.

5. Molecular spectroscopy, common theoretical background. Hamiltonian. Born-Oppenheimer approximation.

6. Microwave spectroscopy. Rotational spectroscopy and molecular geometry.

7. Vibration spectroscopy. Cartesian and normal coordinates. Normal modes.

8. Chemical application of IR and Raman spectroscopy. Analytical applications.

9. Molecular symmetry. Application of group theory in spectroscopy.

10. NMR.

11. Quantum chemistry principles. Molecular orbitals. Transitions types.

12. Electronic spectroscopy. Qualitative and quantitative analysis.

13. Photoelectron spectroscopy (UPS, XPS, ESCA).

14. Advanced spectroscopy applications

Last update: Urban Štěpán (31.07.2019)
Teaching methods
Activity Credits Hours
Konzultace s vyučujícími 0.5 14
Účast na přednáškách 1 28
Příprava na přednášky, semináře, laboratoře, exkurzi nebo praxi 0.5 14
Příprava na zkoušku a její absolvování 1 28
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