Prosím čekejte...
Nepřihlášený uživatel
iduzel: 30011
idvazba: 38199
šablona: api_html
čas: 15.11.2019 03:30:33
verze: 4621
uzivatel:
remoteAPIs: https://cis-web-test.vscht.cz/studijni-system/
branch: trunk
Obnovit | RAW

Quantum Organic Chemistry

Lecture Excercise/laboratory
2019, Winter Semester
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
Mo
Tu
We
Th
Fr
Credits 4
Hours per week 2 / 1 / 0
Examination C+Ex
Study Language Czech
Level []
Guarantor doc. Ing. Stanislav Böhm, CSc.
Ing. Martin Krupička, Ph.D.
Supplemental electronic materials available at UCT Prague's e-learning

Summary

Exploring chemistry with electronic structure methods

Syllabus

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

Literature

R: Zahradník R., Polák R.: Základy kvantové chemie. (druhé vydání)
A: Fleming I.: Hraniční orbitaly a reakce v organické chemii.

VŠCHT Praha
Technická 5
166 28 Praha 6 – Dejvice
IČO: 60461373
DIČ: CZ60461373

Datová schránka: sp4j9ch

Copyright VŠCHT Praha
Za informace odpovídá Oddělení komunikace, technický správce Výpočetní centrum

VŠCHT Praha
na sociálních sítích
zobrazit plnou verzi