Practical Quantum Chemistry - M403017
Title: Praktikum z kvantové chemie
Guaranteed by: Department of Physical Chemistry (403)
Actual: from 2019
Semester: winter
Points: winter s.:1
E-Credits: winter s.:1
Examination process: winter s.:
Hours per week, examination: winter s.:0/1 C [hours/week]
Capacity: unknown / unlimited (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Level:  
For type: Master's (post-Bachelor)
Note: course can be enrolled in outside the study plan
enabled for web enrollment
Guarantor: Slavíček Petr prof. RNDr. Ph.D.
Examination dates   
Annotation -
Last update: Kubová Petra Ing. (10.01.2018)
This tutorial directly follows the course of quantum chemistry. The goal is to provide practically based knowledge of quantum chemistry. The tutorial is recommended to those who use molecular modelling during their research.
Aim of the course -
Last update: Kubová Petra Ing. (10.01.2018)

Students will be able to:

  • actively use basic quantum chemical software
  • solve simple quantum mechanical problems
Literature -
Last update: Kubová Petra Ing. (10.01.2018)

R: T. Engel: Quantum Chemistry and Spectroscopy, Prentice Hall, New York, 2010, 978-0-321-61504-6.

Learning resources -
Last update: Kubová Petra Ing. (10.01.2018)

http://www.vscht.cz/fch/cz/pomucky/kolafa/N403007.html

Syllabus -
Last update: Kubová Petra Ing. (10.01.2018)

1. Available Q-chem sofwtare

2. Molecular geometry, z-matrix

3. Graphical SW

4. Geometry optimization

5. Analysis of electronic wavefunction

6. Vibrational analysis

7. Thermodynamics of chemical reactions

8. Thermodynamics of chemical reactions

9. Activation energies

10. IR spectra, Raman spectra, rotationa spectra, optical activity

11. NMR spectroscopy

12. Excited state calculations I

13. Excited state calculations II

14. Reactions in solution

Registration requirements -
Last update: Kubová Petra Ing. (10.01.2018)

Mathematics I, Physical Chemistry I

Teaching methods
Activity Credits Hours
Práce na individuálním projektu 0,5 14
Účast na seminářích 0,5 14
1 / 1 28 / 28