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Practical Quantum Chemistry - N403047

Title:	Praktikum z kvantové chemie
Guaranteed by:	Department of Physical Chemistry (403)
Faculty:	Faculty of Chemical Engineering
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 [HT]
Capacity:	unknown / unknown (unknown)
Min. number of students:	unlimited
Qualifications:
State of the course:	cancelled
Language:	Czech
Teaching methods:	full-time
Level:

Guarantor:	Slavíček Petr prof. RNDr. Bc. Ph.D.
Is interchangeable with:	M403017

Examination dates Schedule

Annotation -

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.

Last update: TAJ403 (13.12.2013)

Literature -

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

Last update: Slavíček Petr (21.08.2013)

Syllabus -

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

Last update: TAJ403 (25.09.2013)

Learning resources -

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

Last update: Slavíček Petr (21.08.2013)

Learning outcomes -

Students will be able to:

actively use basic quantum chemical software

solve simple quantum mechanical problems

Last update: TAJ403 (25.09.2013)

Registration requirements -

Mathematics I, Physical Chemistry I

Last update: Slavíček Petr (21.08.2013)

Teaching methods
	Activity	Credits	Hours
	Práce na individuálním projektu	0.5	14
	Účast na seminářích	0.5	14
		1 / 1	28 / 28

Coursework assessment
Form	Significance
Regular attendance	30
Report from individual projects	70