|
|
|
||
Last update: Böhm Stanislav doc. Ing. CSc. (24.04.2014)
|
|
||
Last update: Böhm Stanislav doc. Ing. CSc. (24.04.2014)
Students will be able to :
understand and employ basic terms of quantum chemistry
find optimum geometry of organic compounds and transition states
use various methods of computational chemistry
predict (on the basis of quantum-chemical calculations) the course of chemical reactions and various spectra of organic compounds |
|
||
Last update: Cibulka Radek prof. Ing. Ph.D. (04.09.2015)
R: Zahradník R., Polák R.: Základy kvantové chemie. (druhé vydání)
A: Fleming I.: Hraniční orbitaly a reakce v organické chemii, SNTL 1983. A: Atkins P. W., Friedman R. S.: Molecular Quantum Mechanics,3rd, 4th edition, Oxford Uni. Press, 2005. |
|
||
Last update: Böhm Stanislav doc. Ing. CSc. (24.04.2014)
Lectures on CD |
|
||
Last update: Böhm Stanislav doc. Ing. CSc. (24.04.2014)
1. Quantum-chemical description of molecules, prediction of molecular characteristics
2. LCAO approximation, Z-matrix, base of AO
3. Reaction hypersurface - minimum, TS
4. Symmetry of molecules, strategy of finding of TS, reaction coordinates
5. Wilson’s analysis, kinetic and thermodynamic control of reaction
6. Calculations of thermodynamics and kinetics characteristics of chemical reactions
7. Semiepirical method, overview, computational programs
8. Non-empirical method, overview, computational programs
9. Correlation energy, configuration interaction
10. Theory of prediction of UV and IR spectrum
11. Chemical reaction in ground state
12. Symmetry of MO, electrocyclic reaction, sigmatropic rearrangements
13. Chemical reaction in excited states, multiplicity of states
14. Interconversion of energy states |
|
||
Last update: Böhm Stanislav doc. Ing. CSc. (24.04.2014)
Organic Chemistry II, Physical Chemistry II |
|
||
Last update: Cibulka Radek prof. Ing. Ph.D. (10.05.2014)
It is compulsory to pass written examination test with the result at least 50%, and finally to pass successfuly the oral examination. |
Coursework assessment | |
Form | Significance |
Oral examination | 100 |