Subjects

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Practical Quantum Chemistry - M403017

Title:	Praktikum z kvantové chemie
Guaranteed by:	Department of Physical Chemistry (403)
Faculty:	Faculty of Chemical Engineering
Actual:	from 2023
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 / unlimited (unknown)
Min. number of students:	unlimited
Language:	Czech
Teaching methods:	full-time
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:	Muchová Eva RNDr. Ph.D.
Interchangeability :	N403047

Examination dates

This subject contains the following additional online materials

E-learning course

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: Kubová Petra (10.01.2018)

Aim of the course -

Students will be able to:

actively use basic quantum chemical software

solve simple quantum mechanical problems

Last update: Kubová Petra (10.01.2018)

Literature -

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

Last update: Kubová Petra (10.01.2018)

Learning resources -

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

Last update: Kubová Petra (10.01.2018)

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: Kubová Petra (10.01.2018)

Registration requirements -

Mathematics I, Physical Chemistry I

Last update: Kubová Petra (10.01.2018)

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