Subjects

Your browser does not support JavaScript, or its support is disabled. Some features may not be available.

Practical Quantum Chemistry - M403017

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 / 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. Bc. Ph.D.
Interchangeability :	N403047

Examination dates Schedule

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

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