SubjectsSubjects(version: 845)
Course, academic year 2018/2019
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Advanced Molecular Spectroscopy - NBCM317
Title in English: Pokročilá molekulární spektroskopie
Guaranteed by: Institute of Physics of Charles University (32-FUUK)
Faculty: Faculty of Mathematics and Physics
Actual: from 2006
Semester: winter
E-Credits: 3
Hours per week, examination: winter s.:1/1 C+Ex [hours/week]
Capacity: unlimited
Min. number of students: unlimited
State of the course: taught
Language: Czech
Teaching methods: full-time
Note: course can be enrolled in outside the study plan
enabled for web enrollment
Guarantor: prof. doc. RNDr. Petr Bouř, CSc.
RNDr. Vladimír Sychrovský, Ph.D.
prof. RNDr. Vladimír Baumruk, DrSc.
Annotation -
Last update: BAUMRUK/MFF.CUNI.CZ (23.05.2008)
The lecture with practical seminars should provide deeper knowledge of contemporary methods of the nuclear magnetic resonance, vibrational and electronic spectroscopies. Apart of the theoretical background applications in organic chemistry and structural biology will be presented; for example and opportunity will be given to the students to verify correlation between the experimental spectra and molecular structure and flexibility.
Aim of the course -
Last update: BAUMRUK/MFF.CUNI.CZ (23.05.2008)

The goal is to provide deeper knowledge of contemporary methods of the nuclear magnetic resonance, vibrational and electronic spectroscopies.

Literature - Czech
Last update: T_FUUK (24.05.2006)
Literature
Zahradník R., Polák R. Základy kvantové chemie, SNTL Praha 1983

Szabo A., Ostlund N.S. Modern Quantum Chemistry, McGraw-Hill 1989

Parr R.G., Yang W. Density-Functional Theory of Atoms and Molecules, Oxford University Press 1989.

Barron L., Molecular light scattering and optical activity, Cambridge University Press 1982

Craig D. P. and Thirunamachandran, Molecular quantum electrodynamics, Dover, New York, 1998.

http://hanicka.uochb.cas.cz/~bour/prednaska/ (lecture notes will be updated)

Programs
Gaussian (www.gaussian.com), Dalton, Turbomole, Amber, Tinker.

Teaching methods -
Last update: BAUMRUK/MFF.CUNI.CZ (23.05.2008)

Lecture with practical training how to run theoretical calculations of spectral properties of molecules.

Syllabus -
Last update: T_FUUK (24.05.2006)

1. Adaptation of main theoretical and computational methods for spectroscopic simulations.

2. Demonstrations of graphical and computational software (molecular builders, geometry optimization, calculation of spectroscopic properties).

3. Molecular structure and flexibility, their spectroscopic evidence, limitations of classical mechanics (force fields, harmonic approximations, combined quantum and classical methods).

4. Electromagnetic molecular properties and spectral parameters (shielding, light absorption and scattering, Raman, Maxwell equations, multipolar expansion, partial charges).

5. NMR variables and their computations (chemical shift, nuclear Overhauser effect, spin-spin coupling, EPR, correlation with the structure)

6. Derivation of the molecular structure from the spectroscopic parameters.

7. Classification of the light scattering, light-molecular interactions, overview of experimental techniques (Raman, ir, uv-vis).

8. Molecular chirality and molecular optical activity (vibrational and electronic circular dichroism, Raman optical activity).

9. Examples of peptide and nucleic acids secondary structure analysis with the aid of low-resolution spectroscopies.

10. Quantization of the electromagnetic field, relativistic and further theoretical aspects of simulations of the electromagnetic molecular properties, one- and two photon spectroscopies.

 
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